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

C29H42N8O — CID 18002070

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine (PubChem CID 18002070) has the molecular formula C29H42N8O and a molecular weight of 518.71 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
• PubChem CID: 18002070
• Molecular Formula: C29H42N8O
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.35
• IUPAC Name: 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
• SMILES: COc1ccccc1CC1CCN(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
• InChI: InChI=1S/C29H42N8O/c1-38-25-9-5-2-6-21(25)18-20-14-16-36(17-15-20)35-27-26-28(37(19-31-26)24-7-3-4-8-24)34-29(33-27)32-23-12-10-22(30)11-13-23/h2,5-6,9,19-20,22-24H,3-4,7-8,10-18,30H2,1H3,(H2,32,33,34,35)
• InChIKey: MOTYEYDNWZEOBE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 106.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine (CID 18002070) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine.

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

The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine is COc1ccccc1CC1CCN(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.

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

The InChIKey is MOTYEYDNWZEOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O/c1-38-25-9-5-2-6-21(25)18-20-14-16-36(17-15-20)35-27-26-28(37(19-31-26)24-7-3-4-8-24)34-29(33-27)32-23-12-10-22(30)11-13-23/h2,5-6,9,19-20,22-24H,3-4,7-8,10-18,30H2,1H3,(H2,32,33,34,35).

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine has a molecular weight of 518.71 g/mol, XLogP of 4.91, 8 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-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine is sourced from PubChem (CID 18002070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).