ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate

C26H40N8O3 — CID 10121127

About ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate

ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate (PubChem CID 10121127) has the molecular formula C26H40N8O3 and a molecular weight of 512.66 g/mol. Its IUPAC name is ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate
• PubChem CID: 10121127
• Molecular Formula: C26H40N8O3
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.32
• IUPAC Name: ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
• InChI: InChI=1S/C26H40N8O3/c1-2-37-22(36)15-21(35)33-13-11-19(12-14-33)29-24-23-25(34(16-28-23)20-5-3-4-6-20)32-26(31-24)30-18-9-7-17(27)8-10-18/h16-20H,2-15,27H2,1H3,(H2,29,30,31,32)
• InChIKey: DUDMWCRDTHHHGG-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate?

The IUPAC name of ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate (CID 10121127) is ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate?

The canonical SMILES for ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.

What is the InChIKey of ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate?

The InChIKey is DUDMWCRDTHHHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N8O3/c1-2-37-22(36)15-21(35)33-13-11-19(12-14-33)29-24-23-25(34(16-28-23)20-5-3-4-6-20)32-26(31-24)30-18-9-7-17(27)8-10-18/h16-20H,2-15,27H2,1H3,(H2,29,30,31,32).

What are the key properties of ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate?

ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate has a molecular weight of 512.66 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 10121127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).