(2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide

C30H28F2N6O3 — CID 146553496

About (2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide

(2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 146553496) has the molecular formula C30H28F2N6O3 and a molecular weight of 558.59 g/mol. Its IUPAC name is (2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
• PubChem CID: 146553496
• Molecular Formula: C30H28F2N6O3
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.22
• IUPAC Name: (2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
• SMILES: CNC(=O)C1(C)C[C@@H](n2cnc3c(NC4CC4c4ccccc4)nc(C#Cc4ccc(F)c(F)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H28F2N6O3/c1-30(29(41)33-2)14-22(25(39)26(30)40)38-15-34-24-27(35-21-13-18(21)17-6-4-3-5-7-17)36-23(37-28(24)38)11-9-16-8-10-19(31)20(32)12-16/h3-8,10,12,15,18,21-22,25-26,39-40H,13-14H2,1-2H3,(H,33,41)(H,35,36,37)/t18?,21?,22-,25+,26+,30?/m1/s1
• InChIKey: DLWVOHZQZGSCFM-JBDBZCOTSA-N
• XLogP: 2.89
• TPSA: 125.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	2.89
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-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide?

The IUPAC name of (2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide (CID 146553496) is (2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide.

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

The canonical SMILES for (2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide is CNC(=O)C1(C)C[C@@H](n2cnc3c(NC4CC4c4ccccc4)nc(C#Cc4ccc(F)c(F)c4)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is DLWVOHZQZGSCFM-JBDBZCOTSA-N. The full InChI is InChI=1S/C30H28F2N6O3/c1-30(29(41)33-2)14-22(25(39)26(30)40)38-15-34-24-27(35-21-13-18(21)17-6-4-3-5-7-17)36-23(37-28(24)38)11-9-16-8-10-19(31)20(32)12-16/h3-8,10,12,15,18,21-22,25-26,39-40H,13-14H2,1-2H3,(H,33,41)(H,35,36,37)/t18?,21?,22-,25+,26+,30?/m1/s1.

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

(2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 2.89, 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-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 146553496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).