N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C25H17F3N6O3S — CID 153058687

About N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 153058687) has the molecular formula C25H17F3N6O3S and a molecular weight of 538.51 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 153058687
• Molecular Formula: C25H17F3N6O3S
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.10
• IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• SMILES: Nc1nccc(-c2c(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)nc(-c3ccccc3)n2O)n1
• InChI: InChI=1S/C25H17F3N6O3S/c26-16-9-5-10-17(27)23(16)38(36,37)33-18-11-4-8-15(20(18)28)21-22(19-12-13-30-25(29)31-19)34(35)24(32-21)14-6-2-1-3-7-14/h1-13,33,35H,(H2,29,30,31)
• InChIKey: VJAAGTBVHOPEBR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 153058687) is N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is Nc1nccc(-c2c(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)nc(-c3ccccc3)n2O)n1.

What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is VJAAGTBVHOPEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O3S/c26-16-9-5-10-17(27)23(16)38(36,37)33-18-11-4-8-15(20(18)28)21-22(19-12-13-30-25(29)31-19)34(35)24(32-21)14-6-2-1-3-7-14/h1-13,33,35H,(H2,29,30,31).

What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 538.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-aminopyrimidin-4-yl)-1-hydroxy-2-phenylimidazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 153058687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).