2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C23H19ClF4N6O2S — CID 67163408

About 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 67163408) has the molecular formula C23H19ClF4N6O2S and a molecular weight of 554.96 g/mol. Its IUPAC name is 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 67163408
• Molecular Formula: C23H19ClF4N6O2S
• Molecular Weight: 554.96 g/mol
• Exact Mass: 554.09
• IUPAC Name: 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1cc(CCNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1Cl
• InChI: InChI=1S/C23H19ClF4N6O2S/c24-16-6-1-13(11-19(16)37(29,35)36)9-10-30-22-33-18-8-7-17(14-2-4-15(25)5-3-14)32-20(18)21(34-22)31-12-23(26,27)28/h1-8,11H,9-10,12H2,(H2,29,35,36)(H2,30,31,33,34)
• InChIKey: LLPMDYRTZKXDNC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.96
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 67163408) is 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1cc(CCNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1Cl.

What is the InChIKey of 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The InChIKey is LLPMDYRTZKXDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N6O2S/c24-16-6-1-13(11-19(16)37(29,35)36)9-10-30-22-33-18-8-7-17(14-2-4-15(25)5-3-14)32-20(18)21(34-22)31-12-23(26,27)28/h1-8,11H,9-10,12H2,(H2,29,35,36)(H2,30,31,33,34).

What are the key properties of 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 554.96 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 67163408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).