3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide

C26H26FN7O4S — CID 91548002

About 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide

3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 91548002) has the molecular formula C26H26FN7O4S and a molecular weight of 551.60 g/mol. Its IUPAC name is 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 91548002
• Molecular Formula: C26H26FN7O4S
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.18
• IUPAC Name: 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide
• SMILES: CC(C)NS(=O)(=O)c1cccc(-c2nc(-n3cnc4ccc(F)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)c1
• InChI: InChI=1S/C26H26FN7O4S/c1-15(2)32-39(36,37)19-5-3-4-16(12-19)22-23-24(34(26(35)30-23)18-8-10-38-11-9-18)31-25(29-22)33-14-28-20-7-6-17(27)13-21(20)33/h3-7,12-15,18,32H,8-11H2,1-2H3,(H,30,35)
• InChIKey: WEHGFHOGRHSSGC-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide (CID 91548002) is 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide?

The canonical SMILES for 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cccc(-c2nc(-n3cnc4ccc(F)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)c1.

What is the InChIKey of 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide?

The InChIKey is WEHGFHOGRHSSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O4S/c1-15(2)32-39(36,37)19-5-3-4-16(12-19)22-23-24(34(26(35)30-23)18-8-10-38-11-9-18)31-25(29-22)33-14-28-20-7-6-17(27)13-21(20)33/h3-7,12-15,18,32H,8-11H2,1-2H3,(H,30,35).

What are the key properties of 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide?

3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 551.60 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 91548002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).