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

C34H43N9O2 — CID 25218692

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

3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25218692) has the molecular formula C34H43N9O2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 25218692
• Molecular Formula: C34H43N9O2
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.35
• IUPAC Name: 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COCCCN1CCN(C2CCC(n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C34H43N9O2/c1-44-19-5-14-41-15-17-42(18-16-41)25-9-11-26(12-10-25)43-34-31(33(35)36-22-37-34)32(40-43)24-8-13-27-28(20-24)39-30(38-27)21-23-6-3-4-7-29(23)45-2/h3-4,6-8,13,20,22,25-26H,5,9-12,14-19,21H2,1-2H3,(H,38,39)(H2,35,36,37)
• InChIKey: JHZWEYCWMPNVEC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 123.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 25218692) is 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[4-(3-methoxypropyl)piperazin-1-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-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is COCCCN1CCN(C2CCC(n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1.

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

The InChIKey is JHZWEYCWMPNVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N9O2/c1-44-19-5-14-41-15-17-42(18-16-41)25-9-11-26(12-10-25)43-34-31(33(35)36-22-37-34)32(40-43)24-8-13-27-28(20-24)39-30(38-27)21-23-6-3-4-7-29(23)45-2/h3-4,6-8,13,20,22,25-26H,5,9-12,14-19,21H2,1-2H3,(H,38,39)(H2,35,36,37).

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

3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 609.78 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-[4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25218692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).