N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide

C27H18ClF2N7O2S — CID 172879108

About N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide

N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide (PubChem CID 172879108) has the molecular formula C27H18ClF2N7O2S and a molecular weight of 578.00 g/mol. Its IUPAC name is N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide
• PubChem CID: 172879108
• Molecular Formula: C27H18ClF2N7O2S
• Molecular Weight: 578.00 g/mol
• Exact Mass: 577.09
• IUPAC Name: N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide
• SMILES: Cc1cccc(Cl)c1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5ccccc54)nc23)c1F
• InChI: InChI=1S/C27H18ClF2N7O2S/c1-15-5-4-6-16(28)26(15)40(38,39)36-19-10-9-17(29)24(23(19)30)35-27-25-20(31-13-32-27)11-12-22(34-25)37-14-33-18-7-2-3-8-21(18)37/h2-14,36H,1H3,(H,31,32,35)
• InChIKey: AKTVMMOUOIUKRI-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.00
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide?

The IUPAC name of N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide (CID 172879108) is N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide.

What is the SMILES notation for N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide?

The canonical SMILES for N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide is Cc1cccc(Cl)c1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5ccccc54)nc23)c1F.

What is the InChIKey of N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide?

The InChIKey is AKTVMMOUOIUKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2N7O2S/c1-15-5-4-6-16(28)26(15)40(38,39)36-19-10-9-17(29)24(23(19)30)35-27-25-20(31-13-32-27)11-12-22(34-25)37-14-33-18-7-2-3-8-21(18)37/h2-14,36H,1H3,(H,31,32,35).

What are the key properties of N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide?

N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide has a molecular weight of 578.00 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide is sourced from PubChem (CID 172879108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).