3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C25H18ClF4N7O2S — CID 44622557

About 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 44622557) has the molecular formula C25H18ClF4N7O2S and a molecular weight of 591.98 g/mol. Its IUPAC name is 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 44622557
• Molecular Formula: C25H18ClF4N7O2S
• Molecular Weight: 591.98 g/mol
• Exact Mass: 591.09
• IUPAC Name: 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: N#Cc1cc(F)ccc1-c1ccc2nc(NCc3cc(Cl)cc(S(N)(=O)=O)c3)nc(NC3(C(F)(F)F)CC3)c2n1
• InChI: InChI=1S/C25H18ClF4N7O2S/c26-15-7-13(8-17(10-15)40(32,38)39)12-33-23-35-20-4-3-19(18-2-1-16(27)9-14(18)11-31)34-21(20)22(36-23)37-24(5-6-24)25(28,29)30/h1-4,7-10H,5-6,12H2,(H2,32,38,39)(H2,33,35,36,37)
• InChIKey: PLQXQEKINDVCHL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 146.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.98
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 44622557) is 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is N#Cc1cc(F)ccc1-c1ccc2nc(NCc3cc(Cl)cc(S(N)(=O)=O)c3)nc(NC3(C(F)(F)F)CC3)c2n1.

What is the InChIKey of 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The InChIKey is PLQXQEKINDVCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N7O2S/c26-15-7-13(8-17(10-15)40(32,38)39)12-33-23-35-20-4-3-19(18-2-1-16(27)9-14(18)11-31)34-21(20)22(36-23)37-24(5-6-24)25(28,29)30/h1-4,7-10H,5-6,12H2,(H2,32,38,39)(H2,33,35,36,37).

What are the key properties of 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 591.98 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[[6-(2-cyano-4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 44622557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).