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[ CAS No. 955369-56-9 ] {[proInfo.proName]}

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Chemical Structure| 955369-56-9
Chemical Structure| 955369-56-9
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Product Details of [ 955369-56-9 ]

CAS No. :955369-56-9 MDL No. :MFCD19443207
Formula : C17H19N5O2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :CTAHQYLRFXBFKB-UHFFFAOYSA-N
M.W : 357.43 Pubchem ID :67170189
Synonyms :

Calculated chemistry of [ 955369-56-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.29
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 98.67
TPSA : 111.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.02
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 2.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.108 mg/ml ; 0.000303 mol/l
Class : Soluble
Log S (Ali) : -4.11
Solubility : 0.028 mg/ml ; 0.0000784 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0271 mg/ml ; 0.0000759 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.34

Safety of [ 955369-56-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 955369-56-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 955369-56-9 ]

[ 955369-56-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 638218-78-7 ]
  • [ 955368-90-8 ]
  • [ 955369-56-9 ]
YieldReaction ConditionsOperation in experiment
74% With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 80℃; Step-3: Synthesis of 2-allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-3-one To a stirred solution of 2-allyl-6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-3-one (200 mg, 0.90 mmol, 1.0 eq) and <strong>[638218-78-7]2-(6-bromo-2-pyridyl)propan-2-ol</strong> (233 mg, 1.08 mmol, 1.20 eq) in 10 mL of dioxane were added copper iodide (171 mg, 0.90 mmol, 1.0 eq), potassium carbonate (186 mg, 1.35 mmol, 1.5 eq) and N,N'-dimethylethylenediamine (87 mg, 0.99 mmol, 1.1 eq) and stirred at 80 C. for overnight. After completion of reaction, solvent was removed under reduced pressure; residue was diluted with water and extracted with ethyl acetate (30 mL*3). Combined organic layer was washed with brine solution, dried over anhydrous sodium sulphate and concentrated under reduced pressure to afford crude product, which was purified by flash chromatography to afford 240 mg (74%) of 2-allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-3-one.
47% With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 95℃; Into a lOOO-mL 3-necked round-bottom flask, was placed 6-(methylsulfanyl)-2-(prop-2-en-l-yl)-lH,2H,3H- pyrazolo[3,4-d]pyrimidin-3-one (20 g, 89.98 mmol, 1.00 equiv), <strong>[638218-78-7]2-(6-bromopyridin-2- yl)propan-2-ol</strong> (24 g, 111.07 mmol, 1.23 equiv), 1,4-dioxane (500 mL), iodocopper (17.1 g, 89.79 mmol, 1.0 equiv), K2C03 (17.1 g, 122.83 mmol, 1.37 equiv). This was followed by the addition of methyl [2-(methylamino) ethyl] amine (10.8 mL) dropwise with stirring. The resulting solution was stirred overnight at 95C in an oil bath. The resulting mixture was cooled to room temperature. The mixture was then quenched by the addition of 100 mL of water. The resulting mixture was concentrated under vacuum. The residue was extracted with 3x500 mL of ethyl acetate and the organic layers combined. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1:5- 1:3). This resulted in 15 g (47%) of l-[6-(2-hydroxypropan-2-yl) pyridin-2-yl]-6-(methylsulfanyl)-2-(prop-2-en-l-yl)-lH,2H,3H- pyrazolo[3,4-d]pyrimidin-3-one as a white solid. LC-MS(ES, m/z) M+l=358
With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 95℃; General procedure: 2.4 mL of N,N?-dimethylethylenediamine was added to 1,4-dioxane (50 mL) solution of 4.44 g of 2-allyl-6-(methylthio)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, 3.80 g of copper(I) iodide, 5.33 g of 2-iodopyridine and 3.80 g of potassium carbonate, and stirred overnight at 95 C. The reaction liquid was cooled, aqueous ammonia was added thereto and extracted with ethyl acetate, washed with saturated saline water and dried with anhydrous magnesium sulfate. The solvent was evaporated away under reduced pressure, and crystallized with ethyl acetate to obtain the entitled compound as a white solid Step 2) Production of 2-allyl-1-[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]-6-(methylthio)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one The entitled compound was obtained in the same manner as in Preparative Example 1-1, for which, however, the compound obtained in the above reaction was used in place of 2-iodopyridine used in Preparative Example 1-1. 1H-NMR (400 MHz, CDCl3) delta: 8.95 (1H, s), 7.91 (1H, t, J=8.0 Hz), 7.76 (1H, d, J=7.3 Hz), 7.40 (1H, dd, J=7.8, 1.0 Hz), 5.70 (1H, ddt, J=17.1, 10.2, 6.3 Hz), 5.06 (1H, dd, J=10.2, 1.0 Hz), 4.93 (1H, dd, J=17.1, 1.2 Hz), 4.81 (2H, d, J=6.3 Hz), 2.59 (4H, s), 1.59 (6H, s). ESI-MS Found: m/z[M+H]+:358.
With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 80 - 95℃; for 18h; General method for the preparation of pyridyl pyrazolopyrimidinones (9a-c). Nu,Nu'- Dimethylethylenediamine (4.47 mmol) was added to a solution of pyrazolopyrimidine 7 (2.25 mmol), bromopyridine (8a-c; 2.93 mmol), copper iodide (2.25 mmol) and K2C03 (3.1 5 mmol) in 1 ,4-dioxane (5 ml) at 80 C. The resultant suspension was heated at 95 C for 18 h, over which time a colour change of orange to dark green occurred. The reaction mixture was cooled to RT and diluted with NH40H (10 ml) before being extracted with EtOAc (2 x 20 ml). The combined organic extracts were washed with brine (20 ml), dried 33 (MgS04) and evaporated to dryness. The crude material was purified via silica gel chromatography (19:1 DCM:MeOH) to afford the target pyridyl pyrazolopyrimidinones (69-84%). 2-Allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-6-(methylthio)-1,2-dihydro-3H- pyrazolo[3,4- d]pyrimidin-3-one (9a). Rf 0.63 (9:1 DCM:MeOH); M.p.108-111 C; IR (cm-1) 3337, 3081, 2966, 2924, 1663, 1601, 1559; 1H NMR(400 MHz, CDCI3) 1.61 (6H, s, C(CH3)2), 2.61 (3H, s, S-CH3), 3.77 (1H, s, -OH), 4.82 (2H, dapp, J = 5.9 Hz, N2-CH2), 4.95 (1H, dapp, J = 16.9 Hz, allyl C-Htrans), 5.08 (1H, dapp, J = 10.3 Hz, allyl C-Hcis), 5.72 (1H, dd = 16.9, 10.3, 5.9 Hz, allyl C-H), 7.42 (1H, d, J = 7.7 Hz, H-5'), 7.78 (1H, d,J = 8.0 Hz, H-3'), 7.93 (1H, dd,J = 8.0, 7.7 Hz, H-4'), 8.96 (1H, s, H-4); 13C NMR(125 MHz, CDCI3) 14.5 (SCH3), 30.5 (C(CH3)2), 47.5 (N2-CH2), 72.5 (C(CH3)2), 116.4 (Ar-C), 116.6 (Ar-C), 119.3 (allyl-CH2), 131.2, 139.2, 147.0 (Ar-C), 154.3 (Ar-C), 159.2 (C=0), 161.0 (Ar-C), 166.1 (Ar-C), 177.0 (Ar-C); MS [M + H]+ m/z 359.3.
1.8 g With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 100℃; for 12h;Inert atmosphere; Compound N1, N2-dimethylethane-1,2-diamine (872 mg) was added to compound S-4 (2g), and 2- (6-bromopyridin-2-yl) propan-2-ol ( 2.3 g), CuI (1.7 g) and potassium carbonate (2.5 g) in 1,4-dioxane (25 mL). Heat to 100 C under nitrogen and stir for 12 hours. After cooling to room temperature, a saturated ammonium chloride solution (50 mL) was added to the reaction system, and extracted with DCM. The organic phase was dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by column chromatography (DCM / MeOH, 45: 1, v / v) to give the target product Int-1 (1.8 g) as a pale yellow solid

  • 2
  • [ 955369-56-9 ]
  • [ 33322-60-0 ]
  • 3-((2-allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)-N,N-dimethylbenzamide [ No CAS ]
  • 3
  • [ 69189-26-0 ]
  • [ 955369-56-9 ]
  • 2-allyl-1-(6-(2-hydroxypropane-2-yl)pyridin-2-yl)-6-((2-methyl-3-oxoisoindolin-5-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.6mg To a toluene solution (5 mL) of compound Int-1 (100 mg), m-CPBA (146 mg) was added and stirred at room temperature overnight to obtain a solution A. NaH (56 mg) was added to a DMF (5 mL) solution in which Compound A-31 (59 mg) was dissolved, and stirred at room temperature for 30 minutes to obtain a mixture B. Then A was slowly added to B and stirred overnight at room temperature. The reaction solution was poured into a saturated ammonium chloride solution, a white solid was precipitated, and the filter cake was purified by thin layer chromatography TLC (dichloromethane: methanol (v / v) = 20: 1) to obtain the standard product HY-B031 (2.6 mg) as a white solid.
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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Nucleophilicity of Sulfur Compounds ? Oxidation of Alcohols by DMSO ? Oxidation States of Sulfur Compounds ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
Historical Records

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; ;