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CAS No. : | 79173-38-9 | MDL No. : | MFCD00456552 |
Formula : | C7H8N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ICQJGRLWSLEFFW-UHFFFAOYSA-N |
M.W : | 148.17 | Pubchem ID : | 768687 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 43.26 |
TPSA : | 67.59 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.59 cm/s |
Log Po/w (iLOGP) : | 0.74 |
Log Po/w (XLOGP3) : | 0.87 |
Log Po/w (WLOGP) : | 0.86 |
Log Po/w (MLOGP) : | 0.74 |
Log Po/w (SILICOS-IT) : | 1.27 |
Consensus Log Po/w : | 0.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.91 |
Solubility : | 1.81 mg/ml ; 0.0122 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.87 |
Solubility : | 1.98 mg/ml ; 0.0134 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.55 |
Solubility : | 0.421 mg/ml ; 0.00284 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.91 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
7% | With potassium phosphate at 180℃; for 0.25h; Microwave irradiation; | 40A Tert-butyl 4-(8-methyl-4-oxo-l,4-dihydropyrido[23':3,4]pyrazolo[l,5-a]pyrirnidin-2-yl)piperidine-l- carboxylate Tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-l-carboxylate (1.00 g, 3.34 mmol, 1.5 eq), 6-methyl- lH-pyrazolo[3,4-b]pyridin-3-amine (330 mg, 2.27 mmol, 1 eq) and potassium phosphate (945 mg, 4.45 mmol, 2 eq) were suspended in l-methoxy-2-propanol (10 mL) in a 20 mL microwave vial. The vial was capped and the mixture was heated in a microwave to 180°C for 15 min. After cooling to RT, the suspension was diluted with 20 mL dichloromethane/methanol (4: 1), filtered through a short pad of silica gel with 100 mL dichloromethane/methanol (4: 1) and evaporated in vacuo. The residue was purified by preparative HPLC (Method 2A). The combined product fractions were lyophilized to give the title compound (64 mg, 7% of theory). LC-MS (Method 2B): Rt = 1.64 min, MS (ESIPos): m z = 384 [M+H]+ |
64 mg | With potassium phosphate at 180℃; for 0.25h; Microwave irradiation; | 40.A Tert-butyl 4-(8-methyl-4-oxo-1,4-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate Example 40A Tert-butyl 4-(8-methyl-4-oxo-1,4-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate Tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (1.00 g, 3.34 mmol, 1.5 eq), 6-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine (330 mg, 2.27 mmol, 1 eq) and potassium phosphate (945 mg, 4.45 mmol, 2 eq) were suspended in 1-methoxy-2-propanol (10 mL) in a 20 mL microwave vial. The vial was capped and the mixture was heated in a microwave to 180° C. for 15 min After cooling to RT, the suspension was diluted with 20 mL dichloromethane/methanol (4:1), filtered through a short pad of silica gel with 100 mL dichloromethane/methanol (4:1) and evaporated in vacuo. The residue was purified by preparative HPLC (Method 2A). The combined product fractions were lyophilized to give the title compound (64 mg, 7% of theory). LC-MS (Method 2B): Rt=1.64 min, MS (ESIPos): m/z=384 [M+H]+ |
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