N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide

C32H27N9O2 — CID 58008608

About N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide

N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide (PubChem CID 58008608) has the molecular formula C32H27N9O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide
• PubChem CID: 58008608
• Molecular Formula: C32H27N9O2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.23
• IUPAC Name: N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2[nH]1
• InChI: InChI=1S/C32H27N9O2/c1-17-7-4-5-10-25(17)41-22(13-20-9-6-8-18(2)26(20)31(41)43)15-40-30-27(29(33)34-16-35-30)28(39-40)21-11-12-23-24(14-21)38-32(37-23)36-19(3)42/h4-14,16H,15H2,1-3H3,(H2,33,34,35)(H2,36,37,38,42)
• InChIKey: NPGNEYKGHPDWDJ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 149.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide?

The IUPAC name of N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide (CID 58008608) is N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide.

What is the SMILES notation for N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide?

The canonical SMILES for N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2[nH]1.

What is the InChIKey of N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide?

The InChIKey is NPGNEYKGHPDWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N9O2/c1-17-7-4-5-10-25(17)41-22(13-20-9-6-8-18(2)26(20)31(41)43)15-40-30-27(29(33)34-16-35-30)28(39-40)21-11-12-23-24(14-21)38-32(37-23)36-19(3)42/h4-14,16H,15H2,1-3H3,(H2,33,34,35)(H2,36,37,38,42).

What are the key properties of N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide?

N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide has a molecular weight of 569.63 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 58008608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).