[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride

C31H44Cl2N8O — CID 10211136

About [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride (PubChem CID 10211136) has the molecular formula C31H44Cl2N8O and a molecular weight of 615.65 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride
• PubChem CID: 10211136
• Molecular Formula: C31H44Cl2N8O
• Molecular Weight: 615.65 g/mol
• Exact Mass: 614.30
• IUPAC Name: [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride
• SMILES: Cl.Cl.NC1CCC(Nc2nc(NC3CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
• InChI: InChI=1S/C31H42N8O.2ClH/c32-21-10-12-22(13-11-21)35-31-36-28(27-29(37-31)39(19-33-27)24-8-4-5-9-24)34-23-14-16-38(17-15-23)30(40)26-18-25(26)20-6-2-1-3-7-20;;/h1-3,6-7,19,21-26H,4-5,8-18,32H2,(H2,34,35,36,37);2*1H/t21?,22?,25-,26+;;/m0../s1
• InChIKey: OADLTXOKKXUXHH-UKSIJALZSA-N
• XLogP: 5.67
• TPSA: 113.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride?

The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride (CID 10211136) is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride.

What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride?

The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride is Cl.Cl.NC1CCC(Nc2nc(NC3CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1.

What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride?

The InChIKey is OADLTXOKKXUXHH-UKSIJALZSA-N. The full InChI is InChI=1S/C31H42N8O.2ClH/c32-21-10-12-22(13-11-21)35-31-36-28(27-29(37-31)39(19-33-27)24-8-4-5-9-24)34-23-14-16-38(17-15-23)30(40)26-18-25(26)20-6-2-1-3-7-20;;/h1-3,6-7,19,21-26H,4-5,8-18,32H2,(H2,34,35,36,37);2*1H/t21?,22?,25-,26+;;/m0../s1.

What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride?

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride has a molecular weight of 615.65 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride is sourced from PubChem (CID 10211136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).