(2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide

C30H28N6O3 — CID 144852608

About (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide

(2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide (PubChem CID 144852608) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide
• PubChem CID: 144852608
• Molecular Formula: C30H28N6O3
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.22
• IUPAC Name: (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide
• SMILES: CNC(=O)C1(C)CC(n2cnc3c(NC4CC4c4ccccc4)nc(C#Cc4ccccc4)nc32)=C(O)[C@@H]1O
• InChI: InChI=1S/C30H28N6O3/c1-30(29(39)31-2)16-22(25(37)26(30)38)36-17-32-24-27(33-21-15-20(21)19-11-7-4-8-12-19)34-23(35-28(24)36)14-13-18-9-5-3-6-10-18/h3-12,17,20-21,26,37-38H,15-16H2,1-2H3,(H,31,39)(H,33,34,35)/t20?,21?,26-,30?/m0/s1
• InChIKey: UREZCOFILNPXPV-HZBGYVCKSA-N
• XLogP: 3.44
• TPSA: 125.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide?

The IUPAC name of (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide (CID 144852608) is (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide.

What is the SMILES notation for (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide?

The canonical SMILES for (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide is CNC(=O)C1(C)CC(n2cnc3c(NC4CC4c4ccccc4)nc(C#Cc4ccccc4)nc32)=C(O)[C@@H]1O.

What is the InChIKey of (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide?

The InChIKey is UREZCOFILNPXPV-HZBGYVCKSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-30(29(39)31-2)16-22(25(37)26(30)38)36-17-32-24-27(33-21-15-20(21)19-11-7-4-8-12-19)34-23(35-28(24)36)14-13-18-9-5-3-6-10-18/h3-12,17,20-21,26,37-38H,15-16H2,1-2H3,(H,31,39)(H,33,34,35)/t20?,21?,26-,30?/m0/s1.

What are the key properties of (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide?

(2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 3.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,3-dihydroxy-N,1-dimethyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]cyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 144852608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).