3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C29H23FN6O — CID 58008632

IUPAC3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C29H23FN6O/c1-17-6-3-4-9-23(17)36-22(14-20-8-5-7-18(2)24(20)29(36)37)15-35-28-25(27(31)32-16-33-28)26(34-35)19-10-12-21(30)13-11-19/h3-14,16H,15H2,1-2H3,(H2,31,32,33)
InChIKeyFVYGSAMVDJALCD-UHFFFAOYSA-N
MW490.54 g/mol
LogP5.18
Rot. Bonds4

About 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008632) has the molecular formula C29H23FN6O and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID58008632
Molecular FormulaC29H23FN6O
Molecular Weight490.54 g/mol
Exact Mass490.19
IUPAC Name3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C29H23FN6O/c1-17-6-3-4-9-23(17)36-22(14-20-8-5-7-18(2)24(20)29(36)37)15-35-28-25(27(31)32-16-33-28)26(34-35)19-10-12-21(30)13-11-19/h3-14,16H,15H2,1-2H3,(H2,31,32,33)
InChIKeyFVYGSAMVDJALCD-UHFFFAOYSA-N
XLogP5.18
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008632) is 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is FVYGSAMVDJALCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O/c1-17-6-3-4-9-23(17)36-22(14-20-8-5-7-18(2)24(20)29(36)37)15-35-28-25(27(31)32-16-33-28)26(34-35)19-10-12-21(30)13-11-19/h3-14,16H,15H2,1-2H3,(H2,31,32,33).
What are the key properties of 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 490.54 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).