1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride

C25H40Cl2N8O — CID 69019122

About 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride

1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride (PubChem CID 69019122) has the molecular formula C25H40Cl2N8O and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride
• PubChem CID: 69019122
• Molecular Formula: C25H40Cl2N8O
• Molecular Weight: 539.56 g/mol
• Exact Mass: 538.27
• IUPAC Name: 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride
• SMILES: CC=CC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.Cl.Cl
• InChI: InChI=1S/C25H38N8O.2ClH/c1-2-5-21(34)32-14-12-19(13-15-32)28-23-22-24(33(16-27-22)20-6-3-4-7-20)31-25(30-23)29-18-10-8-17(26)9-11-18;;/h2,5,16-20H,3-4,6-15,26H2,1H3,(H2,28,29,30,31);2*1H
• InChIKey: GRKPYTLESBZYFA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 113.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride?

The IUPAC name of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride (CID 69019122) is 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride.

What is the SMILES notation for 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride?

The canonical SMILES for 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride is CC=CC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.Cl.Cl.

What is the InChIKey of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride?

The InChIKey is GRKPYTLESBZYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O.2ClH/c1-2-5-21(34)32-14-12-19(13-15-32)28-23-22-24(33(16-27-22)20-6-3-4-7-20)31-25(30-23)29-18-10-8-17(26)9-11-18;;/h2,5,16-20H,3-4,6-15,26H2,1H3,(H2,28,29,30,31);2*1H.

What are the key properties of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride?

1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride has a molecular weight of 539.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride is sourced from PubChem (CID 69019122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).