(2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C30H27FN6O3 — CID 146426957

About (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 146426957) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 146426957
• Molecular Formula: C30H27FN6O3
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.21
• IUPAC Name: (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)C12CC1[C@@H](n1cnc3c(NC4CC4c4ccccc4)nc(C#Cc4cccc(F)c4)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C30H27FN6O3/c1-32-29(40)30-14-20(30)24(25(38)26(30)39)37-15-33-23-27(34-21-13-19(21)17-7-3-2-4-8-17)35-22(36-28(23)37)11-10-16-6-5-9-18(31)12-16/h2-9,12,15,19-21,24-26,38-39H,13-14H2,1H3,(H,32,40)(H,34,35,36)/t19?,20?,21?,24-,25+,26+,30?/m1/s1
• InChIKey: YHKUVHXRDMLTME-SLXTWUJXSA-N
• XLogP: 2.36
• TPSA: 125.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	2.36
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,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 146426957) is (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)C12CC1[C@@H](n1cnc3c(NC4CC4c4ccccc4)nc(C#Cc4cccc(F)c4)nc31)[C@H](O)[C@@H]2O.

What is the InChIKey of (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is YHKUVHXRDMLTME-SLXTWUJXSA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-32-29(40)30-14-20(30)24(25(38)26(30)39)37-15-33-23-27(34-21-13-19(21)17-7-3-2-4-8-17)35-22(36-28(23)37)11-10-16-6-5-9-18(31)12-16/h2-9,12,15,19-21,24-26,38-39H,13-14H2,1H3,(H,32,40)(H,34,35,36)/t19?,20?,21?,24-,25+,26+,30?/m1/s1.

What are the key properties of (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

(2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 146426957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).