1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone

C28H24ClN5O3 — CID 161260225

About 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone

1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (PubChem CID 161260225) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
• PubChem CID: 161260225
• Molecular Formula: C28H24ClN5O3
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.16
• IUPAC Name: 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
• SMILES: CC(=O)[C@@]12CC1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)C2O
• InChI: InChI=1S/C28H24ClN5O3/c1-16(35)28-13-20(28)23(24(36)25(28)37)34-15-31-22-26(30-14-18-8-5-9-19(29)12-18)32-21(33-27(22)34)11-10-17-6-3-2-4-7-17/h2-9,12,15,20,23-25,36-37H,13-14H2,1H3,(H,30,32,33)/t20?,23-,24+,25?,28+/m1/s1
• InChIKey: LKNPYTUXRPWAHO-SLDAHNDESA-N
• XLogP: 3.36
• TPSA: 113.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
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 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

The IUPAC name of 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (CID 161260225) is 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone.

What is the SMILES notation for 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

The canonical SMILES for 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is CC(=O)[C@@]12CC1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)C2O.

What is the InChIKey of 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

The InChIKey is LKNPYTUXRPWAHO-SLDAHNDESA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-16(35)28-13-20(28)23(24(36)25(28)37)34-15-31-22-26(30-14-18-8-5-9-19(29)12-18)32-21(33-27(22)34)11-10-17-6-3-2-4-7-17/h2-9,12,15,20,23-25,36-37H,13-14H2,1H3,(H,30,32,33)/t20?,23-,24+,25?,28+/m1/s1.

What are the key properties of 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone has a molecular weight of 513.99 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is sourced from PubChem (CID 161260225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).