4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride

C25H43Cl2N9O — CID 69022365

About 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride

4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride (PubChem CID 69022365) has the molecular formula C25H43Cl2N9O and a molecular weight of 556.59 g/mol. Its IUPAC name is 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
• PubChem CID: 69022365
• Molecular Formula: C25H43Cl2N9O
• Molecular Weight: 556.59 g/mol
• Exact Mass: 555.30
• IUPAC Name: 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
• SMILES: CC(C)NC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.Cl.Cl
• InChI: InChI=1S/C25H41N9O.2ClH/c1-16(2)28-25(35)33-13-11-19(12-14-33)29-22-21-23(34(15-27-21)20-5-3-4-6-20)32-24(31-22)30-18-9-7-17(26)8-10-18;;/h15-20H,3-14,26H2,1-2H3,(H,28,35)(H2,29,30,31,32);2*1H
• InChIKey: RPMGQZSQTVPXGZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 126.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride?

The IUPAC name of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride (CID 69022365) is 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride.

What is the SMILES notation for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride?

The canonical SMILES for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride is CC(C)NC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.Cl.Cl.

What is the InChIKey of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride?

The InChIKey is RPMGQZSQTVPXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N9O.2ClH/c1-16(2)28-25(35)33-13-11-19(12-14-33)29-22-21-23(34(15-27-21)20-5-3-4-6-20)32-24(31-22)30-18-9-7-17(26)8-10-18;;/h15-20H,3-14,26H2,1-2H3,(H,28,35)(H2,29,30,31,32);2*1H.

What are the key properties of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride?

4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride has a molecular weight of 556.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 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]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 69022365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).