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

C30H26F2N6O3 — CID 146025656

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

4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 146025656) has the molecular formula C30H26F2N6O3 and a molecular weight of 556.57 g/mol. Its IUPAC name is 4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 146025656
• Molecular Formula: C30H26F2N6O3
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.20
• IUPAC Name: 4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)C12CC1C(n1cnc3c(N[C@H]4C[C@@H]4c4ccc(F)c(F)c4)nc(C#Cc4ccccc4)nc31)C(O)C2O
• InChI: InChI=1S/C30H26F2N6O3/c1-33-29(41)30-13-18(30)24(25(39)26(30)40)38-14-34-23-27(35-21-12-17(21)16-8-9-19(31)20(32)11-16)36-22(37-28(23)38)10-7-15-5-3-2-4-6-15/h2-6,8-9,11,14,17-18,21,24-26,39-40H,12-13H2,1H3,(H,33,41)(H,35,36,37)/t17-,18?,21+,24?,25?,26?,30?/m1/s1
• InChIKey: KBYRELOSSRTWHH-IKJURAKPSA-N
• XLogP: 2.50
• 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	556.57
LogP ≤ 5	2.50
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 4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of 4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 146025656) is 4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

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

The canonical SMILES for 4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)C12CC1C(n1cnc3c(N[C@H]4C[C@@H]4c4ccc(F)c(F)c4)nc(C#Cc4ccccc4)nc31)C(O)C2O.

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

The InChIKey is KBYRELOSSRTWHH-IKJURAKPSA-N. The full InChI is InChI=1S/C30H26F2N6O3/c1-33-29(41)30-13-18(30)24(25(39)26(30)40)38-14-34-23-27(35-21-12-17(21)16-8-9-19(31)20(32)11-16)36-22(37-28(23)38)10-7-15-5-3-2-4-6-15/h2-6,8-9,11,14,17-18,21,24-26,39-40H,12-13H2,1H3,(H,33,41)(H,35,36,37)/t17-,18?,21+,24?,25?,26?,30?/m1/s1.

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

4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 146025656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).