3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide

C34H24ClF2N7O3S — CID 166081461

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

3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide (PubChem CID 166081461) has the molecular formula C34H24ClF2N7O3S and a molecular weight of 684.13 g/mol. Its IUPAC name is 3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
• PubChem CID: 166081461
• Molecular Formula: C34H24ClF2N7O3S
• Molecular Weight: 684.13 g/mol
• Exact Mass: 683.13
• IUPAC Name: 3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
• SMILES: Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(OCc6ccccc6)cccc54)nc23)c1F
• InChI: InChI=1S/C34H24ClF2N7O3S/c1-20-22(35)9-5-12-28(20)48(45,46)43-24-14-13-23(36)31(30(24)37)42-34-32-25(38-18-39-34)15-16-29(41-32)44-19-40-33-26(44)10-6-11-27(33)47-17-21-7-3-2-4-8-21/h2-16,18-19,43H,17H2,1H3,(H,38,39,42)
• InChIKey: YJVIQWUAVCSZBS-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.13
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide (CID 166081461) is 3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide.

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

The canonical SMILES for 3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(OCc6ccccc6)cccc54)nc23)c1F.

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

The InChIKey is YJVIQWUAVCSZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClF2N7O3S/c1-20-22(35)9-5-12-28(20)48(45,46)43-24-14-13-23(36)31(30(24)37)42-34-32-25(38-18-39-34)15-16-29(41-32)44-19-40-33-26(44)10-6-11-27(33)47-17-21-7-3-2-4-8-21/h2-16,18-19,43H,17H2,1H3,(H,38,39,42).

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

3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide has a molecular weight of 684.13 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 166081461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).