N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide

C23H20F3N5O2S — CID 118137165

About N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (PubChem CID 118137165) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
• PubChem CID: 118137165
• Molecular Formula: C23H20F3N5O2S
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.13
• IUPAC Name: N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3cc(C)c(-c4cccnc4F)cc23)c1F
• InChI: InChI=1S/C23H20F3N5O2S/c1-3-9-34(32,33)31-18-7-6-17(24)21(20(18)25)30-23-16-11-15(14-5-4-8-27-22(14)26)13(2)10-19(16)28-12-29-23/h4-8,10-12,31H,3,9H2,1-2H3,(H,28,29,30)
• InChIKey: DLDGWYDVGXNTRY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (CID 118137165) is N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3cc(C)c(-c4cccnc4F)cc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?

The InChIKey is DLDGWYDVGXNTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c1-3-9-34(32,33)31-18-7-6-17(24)21(20(18)25)30-23-16-11-15(14-5-4-8-27-22(14)26)13(2)10-19(16)28-12-29-23/h4-8,10-12,31H,3,9H2,1-2H3,(H,28,29,30).

What are the key properties of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?

N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide has a molecular weight of 487.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 118137165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).