N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide

C28H27N7O3S — CID 19512011

About N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512011) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
• PubChem CID: 19512011
• Molecular Formula: C28H27N7O3S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
• SMILES: CCn1ncc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c3ccccc3n2)c1C
• InChI: InChI=1S/C28H27N7O3S/c1-5-35-19(4)24(16-29-35)26-15-23(22-8-6-7-9-25(22)33-26)27(36)32-20-10-12-21(13-11-20)39(37,38)34-28-30-17(2)14-18(3)31-28/h6-16H,5H2,1-4H3,(H,32,36)(H,30,31,34)
• InChIKey: KZJXDMYYXGKORH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide?

The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512011) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide.

What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide?

The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide is CCn1ncc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c3ccccc3n2)c1C.

What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide?

The InChIKey is KZJXDMYYXGKORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-5-35-19(4)24(16-29-35)26-15-23(22-8-6-7-9-25(22)33-26)27(36)32-20-10-12-21(13-11-20)39(37,38)34-28-30-17(2)14-18(3)31-28/h6-16H,5H2,1-4H3,(H,32,36)(H,30,31,34).

What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide?

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).