2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide

C29H21Cl2F2N6O3PS — CID 166081560

About 2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide

2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide (PubChem CID 166081560) has the molecular formula C29H21Cl2F2N6O3PS and a molecular weight of 673.47 g/mol. Its IUPAC name is 2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
• PubChem CID: 166081560
• Molecular Formula: C29H21Cl2F2N6O3PS
• Molecular Weight: 673.47 g/mol
• Exact Mass: 672.05
• IUPAC Name: 2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
• SMILES: CP(C)(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12
• InChI: InChI=1S/C29H21Cl2F2N6O3PS/c1-43(2,40)22-14-39(21-8-4-3-6-16(21)22)24-13-12-20-28(36-24)29(35-15-34-20)37-27-18(32)10-11-19(26(27)33)38-44(41,42)23-9-5-7-17(30)25(23)31/h3-15,38H,1-2H3,(H,34,35,37)
• InChIKey: KKAZHSZDGBAMIM-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.47
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide (CID 166081560) is 2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide.

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

The canonical SMILES for 2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide is CP(C)(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12.

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

The InChIKey is KKAZHSZDGBAMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2F2N6O3PS/c1-43(2,40)22-14-39(21-8-4-3-6-16(21)22)24-13-12-20-28(36-24)29(35-15-34-20)37-27-18(32)10-11-19(26(27)33)38-44(41,42)23-9-5-7-17(30)25(23)31/h3-15,38H,1-2H3,(H,34,35,37).

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

2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide has a molecular weight of 673.47 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[3-[[6-(3-dimethylphosphorylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 166081560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).