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

C31H30F2N6O3 — CID 144852592

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

(2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[[(2R)-2-phenylcyclopropyl]methylamino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 144852592) has the molecular formula C31H30F2N6O3 and a molecular weight of 572.62 g/mol. Its IUPAC name is (2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[[(2R)-2-phenylcyclopropyl]methylamino]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-[[(2R)-2-phenylcyclopropyl]methylamino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
• PubChem CID: 144852592
• Molecular Formula: C31H30F2N6O3
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.23
• IUPAC Name: (2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[[(2R)-2-phenylcyclopropyl]methylamino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
• SMILES: CNC(=O)C1(C)C[C@@H](n2cnc3c(NCC4C[C@H]4c4ccccc4)nc(C#Cc4ccc(F)c(F)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C31H30F2N6O3/c1-31(30(42)34-2)14-23(26(40)27(31)41)39-16-36-25-28(35-15-19-13-20(19)18-6-4-3-5-7-18)37-24(38-29(25)39)11-9-17-8-10-21(32)22(33)12-17/h3-8,10,12,16,19-20,23,26-27,40-41H,13-15H2,1-2H3,(H,34,42)(H,35,37,38)/t19?,20-,23+,26-,27-,31?/m0/s1
• InChIKey: QDTVIYSEGIJKPO-FRAQCLMBSA-N
• XLogP: 3.14
• TPSA: 125.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	3.14
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-[[(2R)-2-phenylcyclopropyl]methylamino]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-[[(2R)-2-phenylcyclopropyl]methylamino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide (CID 144852592) is (2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[[(2R)-2-phenylcyclopropyl]methylamino]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-[[(2R)-2-phenylcyclopropyl]methylamino]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-[[(2R)-2-phenylcyclopropyl]methylamino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide is CNC(=O)C1(C)C[C@@H](n2cnc3c(NCC4C[C@H]4c4ccccc4)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-[[(2R)-2-phenylcyclopropyl]methylamino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide?

The InChIKey is QDTVIYSEGIJKPO-FRAQCLMBSA-N. The full InChI is InChI=1S/C31H30F2N6O3/c1-31(30(42)34-2)14-23(26(40)27(31)41)39-16-36-25-28(35-15-19-13-20(19)18-6-4-3-5-7-18)37-24(38-29(25)39)11-9-17-8-10-21(32)22(33)12-17/h3-8,10,12,16,19-20,23,26-27,40-41H,13-15H2,1-2H3,(H,34,42)(H,35,37,38)/t19?,20-,23+,26-,27-,31?/m0/s1.

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

(2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[[(2R)-2-phenylcyclopropyl]methylamino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 572.62 g/mol, XLogP of 3.14, 6 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-[[(2R)-2-phenylcyclopropyl]methylamino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 144852592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).