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

C25H22ClF3N6O4S2 — CID 58275268

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

4-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 58275268) has the molecular formula C25H22ClF3N6O4S2 and a molecular weight of 627.07 g/mol. Its IUPAC name is 4-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 58275268
• Molecular Formula: C25H22ClF3N6O4S2
• Molecular Weight: 627.07 g/mol
• Exact Mass: 626.08
• IUPAC Name: 4-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: CS(=O)(=O)c1cc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NC4(C(F)(F)F)CC4)c3n2)ccc1Cl
• InChI: InChI=1S/C25H22ClF3N6O4S2/c1-40(36,37)20-12-15(4-7-17(20)26)18-8-9-19-21(32-18)22(35-24(10-11-24)25(27,28)29)34-23(33-19)31-13-14-2-5-16(6-3-14)41(30,38)39/h2-9,12H,10-11,13H2,1H3,(H2,30,38,39)(H2,31,33,34,35)
• InChIKey: GNQBSBFYSWYUQM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 157.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.07
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 58275268) is 4-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

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

The canonical SMILES for 4-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is CS(=O)(=O)c1cc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NC4(C(F)(F)F)CC4)c3n2)ccc1Cl.

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

The InChIKey is GNQBSBFYSWYUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O4S2/c1-40(36,37)20-12-15(4-7-17(20)26)18-8-9-19-21(32-18)22(35-24(10-11-24)25(27,28)29)34-23(33-19)31-13-14-2-5-16(6-3-14)41(30,38)39/h2-9,12H,10-11,13H2,1H3,(H2,30,38,39)(H2,31,33,34,35).

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

4-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 627.07 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 58275268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).