N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide

C23H25F3N6O3S — CID 163854355

About N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide

N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide (PubChem CID 163854355) has the molecular formula C23H25F3N6O3S and a molecular weight of 522.55 g/mol. Its IUPAC name is N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide
• PubChem CID: 163854355
• Molecular Formula: C23H25F3N6O3S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide
• SMILES: CC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)CC3CCC4C(C3)C4(F)F)c(F)c2)nc2cnc(N)nc21
• InChI: InChI=1S/C23H25F3N6O3S/c1-11(2)32-20-18(9-28-22(27)30-20)29-19(21(32)33)13-4-6-17(16(24)8-13)31-36(34,35)10-12-3-5-14-15(7-12)23(14,25)26/h4,6,8-9,11-12,14-15,31H,3,5,7,10H2,1-2H3,(H2,27,28,30)
• InChIKey: OXBBUZXFJQWDKT-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide?

The IUPAC name of N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide (CID 163854355) is N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide.

What is the SMILES notation for N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide?

The canonical SMILES for N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide is CC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)CC3CCC4C(C3)C4(F)F)c(F)c2)nc2cnc(N)nc21.

What is the InChIKey of N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide?

The InChIKey is OXBBUZXFJQWDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3S/c1-11(2)32-20-18(9-28-22(27)30-20)29-19(21(32)33)13-4-6-17(16(24)8-13)31-36(34,35)10-12-3-5-14-15(7-12)23(14,25)26/h4,6,8-9,11-12,14-15,31H,3,5,7,10H2,1-2H3,(H2,27,28,30).

What are the key properties of N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide?

N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide has a molecular weight of 522.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide is sourced from PubChem (CID 163854355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).