2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C22H17ClF4N6O2S — CID 44622630

About 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 44622630) has the molecular formula C22H17ClF4N6O2S and a molecular weight of 540.93 g/mol. Its IUPAC name is 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 44622630
• Molecular Formula: C22H17ClF4N6O2S
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.08
• IUPAC Name: 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)ccc3n2)cc1Cl
• InChI: InChI=1S/C22H17ClF4N6O2S/c23-15-9-12(1-8-18(15)36(28,34)35)10-29-21-32-17-7-6-16(13-2-4-14(24)5-3-13)31-19(17)20(33-21)30-11-22(25,26)27/h1-9H,10-11H2,(H2,28,34,35)(H2,29,30,32,33)
• InChIKey: MYXMAVKMFTYJRL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 44622630) is 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)ccc3n2)cc1Cl.

What is the InChIKey of 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The InChIKey is MYXMAVKMFTYJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N6O2S/c23-15-9-12(1-8-18(15)36(28,34)35)10-29-21-32-17-7-6-16(13-2-4-14(24)5-3-13)31-19(17)20(33-21)30-11-22(25,26)27/h1-9H,10-11H2,(H2,28,34,35)(H2,29,30,32,33).

What are the key properties of 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 540.93 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 44622630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).