4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C24H19ClF4N6O2S — CID 44621898

About 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 44621898) has the molecular formula C24H19ClF4N6O2S and a molecular weight of 566.97 g/mol. Its IUPAC name is 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 44621898
• Molecular Formula: C24H19ClF4N6O2S
• Molecular Weight: 566.97 g/mol
• Exact Mass: 566.09
• IUPAC Name: 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(Cl)c(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)c1
• InChI: InChI=1S/C24H19ClF4N6O2S/c25-17-6-5-16(38(30,36)37)11-14(17)12-31-22-33-19-8-7-18(13-1-3-15(26)4-2-13)32-20(19)21(34-22)35-23(9-10-23)24(27,28)29/h1-8,11H,9-10,12H2,(H2,30,36,37)(H2,31,33,34,35)
• InChIKey: TWRRQSQMXJHGQT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.97
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 44621898) is 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Cl)c(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)c1.

What is the InChIKey of 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The InChIKey is TWRRQSQMXJHGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N6O2S/c25-17-6-5-16(38(30,36)37)11-14(17)12-31-22-33-19-8-7-18(13-1-3-15(26)4-2-13)32-20(19)21(34-22)35-23(9-10-23)24(27,28)29/h1-8,11H,9-10,12H2,(H2,30,36,37)(H2,31,33,34,35).

What are the key properties of 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 566.97 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 44621898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).