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

C25H23ClF4N6O2S — CID 91061750

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

4-chloro-3-[[[6-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 91061750) has the molecular formula C25H23ClF4N6O2S and a molecular weight of 583.01 g/mol. Its IUPAC name is 4-chloro-3-[[[6-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[[6-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 91061750
• Molecular Formula: C25H23ClF4N6O2S
• Molecular Weight: 583.01 g/mol
• Exact Mass: 582.12
• IUPAC Name: 4-chloro-3-[[[6-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: CC1(c2ccc3nc(NCc4cc(S(N)(=O)=O)ccc4Cl)nc(NC4(C(F)(F)F)CC4)c3n2)C=CC(F)=CC1
• InChI: InChI=1S/C25H23ClF4N6O2S/c1-23(8-6-15(27)7-9-23)19-5-4-18-20(34-19)21(36-24(10-11-24)25(28,29)30)35-22(33-18)32-13-14-12-16(39(31,37)38)2-3-17(14)26/h2-8,12H,9-11,13H2,1H3,(H2,31,37,38)(H2,32,33,35,36)
• InChIKey: NPLHHNLZRCVGET-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.01
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[[[6-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 91061750) is 4-chloro-3-[[[6-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-3-[[[6-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is CC1(c2ccc3nc(NCc4cc(S(N)(=O)=O)ccc4Cl)nc(NC4(C(F)(F)F)CC4)c3n2)C=CC(F)=CC1.

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

The InChIKey is NPLHHNLZRCVGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N6O2S/c1-23(8-6-15(27)7-9-23)19-5-4-18-20(34-19)21(36-24(10-11-24)25(28,29)30)35-22(33-18)32-13-14-12-16(39(31,37)38)2-3-17(14)26/h2-8,12H,9-11,13H2,1H3,(H2,31,37,38)(H2,32,33,35,36).

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

4-chloro-3-[[[6-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 583.01 g/mol, XLogP of 5.52, 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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 91061750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).