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

C29H42N8 — CID 18001664

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine (PubChem CID 18001664) has the molecular formula C29H42N8 and a molecular weight of 502.71 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
• PubChem CID: 18001664
• Molecular Formula: C29H42N8
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.35
• IUPAC Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
• SMILES: Cc1ccccc1CC1CCN(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
• InChI: InChI=1S/C29H42N8/c1-20-6-2-3-7-22(20)18-21-14-16-36(17-15-21)35-27-26-28(37(19-31-26)25-8-4-5-9-25)34-29(33-27)32-24-12-10-23(30)11-13-24/h2-3,6-7,19,21,23-25H,4-5,8-18,30H2,1H3,(H2,32,33,34,35)
• InChIKey: MFNMYDRQGYQKTQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 96.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine (CID 18001664) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine.

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

The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine is Cc1ccccc1CC1CCN(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.

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

The InChIKey is MFNMYDRQGYQKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8/c1-20-6-2-3-7-22(20)18-21-14-16-36(17-15-21)35-27-26-28(37(19-31-26)25-8-4-5-9-25)34-29(33-27)32-24-12-10-23(30)11-13-24/h2-3,6-7,19,21,23-25H,4-5,8-18,30H2,1H3,(H2,32,33,34,35).

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine has a molecular weight of 502.71 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine is sourced from PubChem (CID 18001664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).