1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride

C26H42Cl2N8O — CID 10166237

About 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride

1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride (PubChem CID 10166237) has the molecular formula C26H42Cl2N8O and a molecular weight of 553.58 g/mol. Its IUPAC name is 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride
• PubChem CID: 10166237
• Molecular Formula: C26H42Cl2N8O
• Molecular Weight: 553.58 g/mol
• Exact Mass: 552.29
• IUPAC Name: 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride
• SMILES: CC(C)=CC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.Cl.Cl
• InChI: InChI=1S/C26H40N8O.2ClH/c1-17(2)15-22(35)33-13-11-20(12-14-33)29-24-23-25(34(16-28-23)21-5-3-4-6-21)32-26(31-24)30-19-9-7-18(27)8-10-19;;/h15-16,18-21H,3-14,27H2,1-2H3,(H2,29,30,31,32);2*1H
• InChIKey: GJTSZALABUXLPL-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 113.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	4.84
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]-3-methylbut-2-en-1-one;dihydrochloride?

The IUPAC name of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride (CID 10166237) is 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-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]-3-methylbut-2-en-1-one;dihydrochloride?

The canonical SMILES for 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride is CC(C)=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]-3-methylbut-2-en-1-one;dihydrochloride?

The InChIKey is GJTSZALABUXLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N8O.2ClH/c1-17(2)15-22(35)33-13-11-20(12-14-33)29-24-23-25(34(16-28-23)21-5-3-4-6-21)32-26(31-24)30-19-9-7-18(27)8-10-19;;/h15-16,18-21H,3-14,27H2,1-2H3,(H2,29,30,31,32);2*1H.

What are the key properties of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride?

1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride has a molecular weight of 553.58 g/mol, XLogP of 4.84, 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]-3-methylbut-2-en-1-one;dihydrochloride is sourced from PubChem (CID 10166237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).