3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C32H38N8O — CID 46881918

About 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 46881918) has the molecular formula C32H38N8O and a molecular weight of 550.71 g/mol. Its IUPAC name is 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 46881918
• Molecular Formula: C32H38N8O
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.32
• IUPAC Name: 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(C5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
• InChI: InChI=1S/C32H38N8O/c1-39-15-13-21(14-16-39)20-7-10-24(11-8-20)40-32-29(31(33)34-19-35-32)30(38-40)23-9-12-25-26(17-23)37-28(36-25)18-22-5-3-4-6-27(22)41-2/h3-6,9,12,17,19-21,24H,7-8,10-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35)
• InChIKey: OBDZFXLPCBGQSA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 46881918) is 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(C5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1.

What is the InChIKey of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is OBDZFXLPCBGQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O/c1-39-15-13-21(14-16-39)20-7-10-24(11-8-20)40-32-29(31(33)34-19-35-32)30(38-40)23-9-12-25-26(17-23)37-28(36-25)18-22-5-3-4-6-27(22)41-2/h3-6,9,12,17,19-21,24H,7-8,10-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35).

What are the key properties of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 550.71 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 46881918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).