5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C26H35N7O5 — CID 11627834

About 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 11627834) has the molecular formula C26H35N7O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 11627834
• Molecular Formula: C26H35N7O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.27
• IUPAC Name: 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)C1OC(n2cnc3c(N)nc(C#CCC4CCC(C(=O)N5CCCC5)CC4)nc32)C(O)C1O
• InChI: InChI=1S/C26H35N7O5/c1-2-28-24(36)21-19(34)20(35)26(38-21)33-14-29-18-22(27)30-17(31-23(18)33)7-5-6-15-8-10-16(11-9-15)25(37)32-12-3-4-13-32/h14-16,19-21,26,34-35H,2-4,6,8-13H2,1H3,(H,28,36)(H2,27,30,31)
• InChIKey: CMYVCUBJZJKNPV-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 168.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 11627834) is 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)C1OC(n2cnc3c(N)nc(C#CCC4CCC(C(=O)N5CCCC5)CC4)nc32)C(O)C1O.

What is the InChIKey of 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is CMYVCUBJZJKNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O5/c1-2-28-24(36)21-19(34)20(35)26(38-21)33-14-29-18-22(27)30-17(31-23(18)33)7-5-6-15-8-10-16(11-9-15)25(37)32-12-3-4-13-32/h14-16,19-21,26,34-35H,2-4,6,8-13H2,1H3,(H,28,36)(H2,27,30,31).

What are the key properties of 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 11627834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).