4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C24H23FN6O3S — CID 122317319

About 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122317319) has the molecular formula C24H23FN6O3S and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 122317319
• Molecular Formula: C24H23FN6O3S
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.15
• IUPAC Name: 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccccn4)nc(C)n3)cc2)cc1F
• InChI: InChI=1S/C24H23FN6O3S/c1-3-34-21-12-11-19(14-20(21)25)35(32,33)31-18-9-7-17(8-10-18)29-23-15-24(28-16(2)27-23)30-22-6-4-5-13-26-22/h4-15,31H,3H2,1-2H3,(H2,26,27,28,29,30)
• InChIKey: LIRHEOZJMFPCMQ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The IUPAC name of 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 122317319) is 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The canonical SMILES for 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccccn4)nc(C)n3)cc2)cc1F.

What is the InChIKey of 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The InChIKey is LIRHEOZJMFPCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3S/c1-3-34-21-12-11-19(14-20(21)25)35(32,33)31-18-9-7-17(8-10-18)29-23-15-24(28-16(2)27-23)30-22-6-4-5-13-26-22/h4-15,31H,3H2,1-2H3,(H2,26,27,28,29,30).

What are the key properties of 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 494.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122317319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).