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

C34H41ClN8O — CID 46881850

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

3-[2-[(2-chlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[1-(3-methoxypropyl)piperidin-4-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 46881850) has the molecular formula C34H41ClN8O and a molecular weight of 613.21 g/mol. Its IUPAC name is 3-[2-[(2-chlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[1-(3-methoxypropyl)piperidin-4-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[2-[(2-chlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[1-(3-methoxypropyl)piperidin-4-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 46881850
• Molecular Formula: C34H41ClN8O
• Molecular Weight: 613.21 g/mol
• Exact Mass: 612.31
• IUPAC Name: 3-[2-[(2-chlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[1-(3-methoxypropyl)piperidin-4-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COCCCN1CCC(C2CCC(n3nc(-c4ccc5nc(Cc6ccccc6Cl)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C34H41ClN8O/c1-44-18-4-15-42-16-13-23(14-17-42)22-7-10-26(11-8-22)43-34-31(33(36)37-21-38-34)32(41-43)25-9-12-28-29(19-25)40-30(39-28)20-24-5-2-3-6-27(24)35/h2-3,5-6,9,12,19,21-23,26H,4,7-8,10-11,13-18,20H2,1H3,(H,39,40)(H2,36,37,38)
• InChIKey: ZRTDGPKHIJCQNA-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.21
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(2-chlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[1-(3-methoxypropyl)piperidin-4-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 46881850) is 3-[2-[(2-chlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[1-(3-methoxypropyl)piperidin-4-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 3-[2-[(2-chlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[1-(3-methoxypropyl)piperidin-4-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is COCCCN1CCC(C2CCC(n3nc(-c4ccc5nc(Cc6ccccc6Cl)[nH]c5c4)c4c(N)ncnc43)CC2)CC1.

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

The InChIKey is ZRTDGPKHIJCQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN8O/c1-44-18-4-15-42-16-13-23(14-17-42)22-7-10-26(11-8-22)43-34-31(33(36)37-21-38-34)32(41-43)25-9-12-28-29(19-25)40-30(39-28)20-24-5-2-3-6-27(24)35/h2-3,5-6,9,12,19,21-23,26H,4,7-8,10-11,13-18,20H2,1H3,(H,39,40)(H2,36,37,38).

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

3-[2-[(2-chlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[1-(3-methoxypropyl)piperidin-4-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 613.21 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-chlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[1-(3-methoxypropyl)piperidin-4-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 46881850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).