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

C31H25N9O2 — CID 58009007

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

N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide (PubChem CID 58009007) has the molecular formula C31H25N9O2 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-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-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide
• PubChem CID: 58009007
• Molecular Formula: C31H25N9O2
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-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-c4ccccc4)c4ncnc(N)c34)cc2[nH]1
• InChI: InChI=1S/C31H25N9O2/c1-17-7-6-8-19-13-22(40(30(42)25(17)19)21-9-4-3-5-10-21)15-39-29-26(28(32)33-16-34-29)27(38-39)20-11-12-23-24(14-20)37-31(36-23)35-18(2)41/h3-14,16H,15H2,1-2H3,(H2,32,33,34)(H2,35,36,37,41)
• InChIKey: DVTXCBMERZSXDE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 149.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	4.57
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-1-oxo-2-phenylisoquinolin-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-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide (CID 58009007) is N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-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-1-oxo-2-phenylisoquinolin-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-1-oxo-2-phenylisoquinolin-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-c4ccccc4)c4ncnc(N)c34)cc2[nH]1.

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

The InChIKey is DVTXCBMERZSXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N9O2/c1-17-7-6-8-19-13-22(40(30(42)25(17)19)21-9-4-3-5-10-21)15-39-29-26(28(32)33-16-34-29)27(38-39)20-11-12-23-24(14-20)37-31(36-23)35-18(2)41/h3-14,16H,15H2,1-2H3,(H2,32,33,34)(H2,35,36,37,41).

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

N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide has a molecular weight of 555.60 g/mol, XLogP of 4.57, 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-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 58009007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).