(1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C29H25F2N7O3 — CID 118123555

About (1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 118123555) has the molecular formula C29H25F2N7O3 and a molecular weight of 557.56 g/mol. Its IUPAC name is (1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 118123555
• Molecular Formula: C29H25F2N7O3
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.20
• IUPAC Name: (1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC4C[C@H]4c4ccc(F)c(F)c4)nc(C#Cc4ccccn4)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C29H25F2N7O3/c1-32-28(41)29-12-17(29)23(24(39)25(29)40)38-13-34-22-26(35-20-11-16(20)14-5-7-18(30)19(31)10-14)36-21(37-27(22)38)8-6-15-4-2-3-9-33-15/h2-5,7,9-10,13,16-17,20,23-25,39-40H,11-12H2,1H3,(H,32,41)(H,35,36,37)/t16-,17?,20?,23+,24-,25-,29+/m0/s1
• InChIKey: LGMZGZAJMOELBF-XXKIGOECSA-N
• XLogP: 1.90
• TPSA: 138.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 118123555) is (1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

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

The canonical SMILES for (1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC4C[C@H]4c4ccc(F)c(F)c4)nc(C#Cc4ccccn4)nc31)[C@H](O)[C@@H]2O.

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

The InChIKey is LGMZGZAJMOELBF-XXKIGOECSA-N. The full InChI is InChI=1S/C29H25F2N7O3/c1-32-28(41)29-12-17(29)23(24(39)25(29)40)38-13-34-22-26(35-20-11-16(20)14-5-7-18(30)19(31)10-14)36-21(37-27(22)38)8-6-15-4-2-3-9-33-15/h2-5,7,9-10,13,16-17,20,23-25,39-40H,11-12H2,1H3,(H,32,41)(H,35,36,37)/t16-,17?,20?,23+,24-,25-,29+/m0/s1.

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

(1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 557.56 g/mol, XLogP of 1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 118123555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).