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[ CAS No. 79173-38-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 79173-38-9
Chemical Structure| 79173-38-9
Chemical Structure| 79173-38-9
Structure of 79173-38-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79173-38-9 ]

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 :

Calculated chemistry of [ 79173-38-9 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 79173-38-9 ]

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:

Application In Synthesis of [ 79173-38-9 ]

* 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 [ 79173-38-9 ]

[ 79173-38-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 79173-38-9 ]
  • [ 479630-08-5 ]
  • tert-butyl 4-(8-methyl-4-oxo-1,4-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation 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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