3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C30H25N9O — CID 58008606

About 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008606) has the molecular formula C30H25N9O and a molecular weight of 527.59 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 58008606
• Molecular Formula: C30H25N9O
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.22
• IUPAC Name: 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)[nH]c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C30H25N9O/c1-16-6-3-4-9-23(16)39-20(12-18-8-5-7-17(2)24(18)29(39)40)14-38-28-25(27(31)33-15-34-28)26(37-38)19-10-11-21-22(13-19)36-30(32)35-21/h3-13,15H,14H2,1-2H3,(H2,31,33,34)(H3,32,35,36)
• InChIKey: DMQFCUWVLLDEMY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 146.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008606) is 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)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-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)[nH]c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The InChIKey is DMQFCUWVLLDEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N9O/c1-16-6-3-4-9-23(16)39-20(12-18-8-5-7-17(2)24(18)29(39)40)14-38-28-25(27(31)33-15-34-28)26(37-38)19-10-11-21-22(13-19)36-30(32)35-21/h3-13,15H,14H2,1-2H3,(H2,31,33,34)(H3,32,35,36).

What are the key properties of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 527.59 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).