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

C34H28ClN5O3 — CID 158069242

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

1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (PubChem CID 158069242) has the molecular formula C34H28ClN5O3 and a molecular weight of 590.08 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]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-(4-phenylphenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
• PubChem CID: 158069242
• Molecular Formula: C34H28ClN5O3
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.19
• IUPAC Name: 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]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#Cc4ccc(-c5ccccc5)cc4)nc31)[C@H](O)C2O
• InChI: InChI=1S/C34H28ClN5O3/c1-20(41)34-17-26(34)29(30(42)31(34)43)40-19-37-28-32(36-18-22-6-5-9-25(35)16-22)38-27(39-33(28)40)15-12-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-11,13-14,16,19,26,29-31,42-43H,17-18H2,1H3,(H,36,38,39)/t26?,29-,30+,31?,34+/m1/s1
• InChIKey: FTLJGCBIHAKIIR-NRAAXIPDSA-N
• XLogP: 5.03
• TPSA: 113.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	5.03
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-(4-phenylphenyl)ethynyl]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-(4-phenylphenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (CID 158069242) is 1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]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-(4-phenylphenyl)ethynyl]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-(4-phenylphenyl)ethynyl]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#Cc4ccc(-c5ccccc5)cc4)nc31)[C@H](O)C2O.

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

The InChIKey is FTLJGCBIHAKIIR-NRAAXIPDSA-N. The full InChI is InChI=1S/C34H28ClN5O3/c1-20(41)34-17-26(34)29(30(42)31(34)43)40-19-37-28-32(36-18-22-6-5-9-25(35)16-22)38-27(39-33(28)40)15-12-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-11,13-14,16,19,26,29-31,42-43H,17-18H2,1H3,(H,36,38,39)/t26?,29-,30+,31?,34+/m1/s1.

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

1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone has a molecular weight of 590.08 g/mol, XLogP of 5.03, 6 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-(4-phenylphenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is sourced from PubChem (CID 158069242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).