2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine

C34H52N8O — CID 18002188

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine (PubChem CID 18002188) has the molecular formula C34H52N8O and a molecular weight of 588.85 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine
• PubChem CID: 18002188
• Molecular Formula: C34H52N8O
• Molecular Weight: 588.85 g/mol
• Exact Mass: 588.43
• IUPAC Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine
• SMILES: NC1CCC(Nc2nc(NN3CCC(CCCCCCOCc4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
• InChI: InChI=1S/C34H52N8O/c35-28-15-17-29(18-16-28)37-34-38-32(31-33(39-34)42(25-36-31)30-13-7-8-14-30)40-41-21-19-26(20-22-41)10-4-1-2-9-23-43-24-27-11-5-3-6-12-27/h3,5-6,11-12,25-26,28-30H,1-2,4,7-10,13-24,35H2,(H2,37,38,39,40)
• InChIKey: PUCLOAQXAUWJIG-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 106.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.85
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine?

The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine (CID 18002188) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine.

What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine?

The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine is NC1CCC(Nc2nc(NN3CCC(CCCCCCOCc4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1.

What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine?

The InChIKey is PUCLOAQXAUWJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N8O/c35-28-15-17-29(18-16-28)37-34-38-32(31-33(39-34)42(25-36-31)30-13-7-8-14-30)40-41-21-19-26(20-22-41)10-4-1-2-9-23-43-24-27-11-5-3-6-12-27/h3,5-6,11-12,25-26,28-30H,1-2,4,7-10,13-24,35H2,(H2,37,38,39,40).

What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine?

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine has a molecular weight of 588.85 g/mol, XLogP of 6.83, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine is sourced from PubChem (CID 18002188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).