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

C25H21ClF4N6O4S2 — CID 44621754

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

3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide (PubChem CID 44621754) has the molecular formula C25H21ClF4N6O4S2 and a molecular weight of 645.06 g/mol. Its IUPAC name is 3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide
• PubChem CID: 44621754
• Molecular Formula: C25H21ClF4N6O4S2
• Molecular Weight: 645.06 g/mol
• Exact Mass: 644.07
• IUPAC Name: 3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide
• SMILES: CS(=O)(=O)c1cc(-c2ccc3nc(NCc4cc(F)cc(S(N)(=O)=O)c4)nc(NC4(C(F)(F)F)CC4)c3n2)ccc1Cl
• InChI: InChI=1S/C25H21ClF4N6O4S2/c1-41(37,38)20-10-14(2-3-17(20)26)18-4-5-19-21(33-18)22(36-24(6-7-24)25(28,29)30)35-23(34-19)32-12-13-8-15(27)11-16(9-13)42(31,39)40/h2-5,8-11H,6-7,12H2,1H3,(H2,31,39,40)(H2,32,34,35,36)
• InChIKey: QZFFFWRNNJGNPT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 157.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.06
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide (CID 44621754) is 3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide.

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

The canonical SMILES for 3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide is CS(=O)(=O)c1cc(-c2ccc3nc(NCc4cc(F)cc(S(N)(=O)=O)c4)nc(NC4(C(F)(F)F)CC4)c3n2)ccc1Cl.

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

The InChIKey is QZFFFWRNNJGNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N6O4S2/c1-41(37,38)20-10-14(2-3-17(20)26)18-4-5-19-21(33-18)22(36-24(6-7-24)25(28,29)30)35-23(34-19)32-12-13-8-15(27)11-16(9-13)42(31,39)40/h2-5,8-11H,6-7,12H2,1H3,(H2,31,39,40)(H2,32,34,35,36).

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

3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide has a molecular weight of 645.06 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 44621754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).