N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide

C25H27N9O3S — CID 90520642

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 90520642) has the molecular formula C25H27N9O3S and a molecular weight of 533.62 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
• PubChem CID: 90520642
• Molecular Formula: C25H27N9O3S
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.20
• IUPAC Name: N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
• SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCN(c4cc(-n5cccn5)ncn4)C3)cc2)nc(C)n1
• InChI: InChI=1S/C25H27N9O3S/c1-17-13-22(30-18(2)29-17)32-38(36,37)21-8-6-20(7-9-21)31-25(35)19-5-3-11-33(15-19)23-14-24(27-16-26-23)34-12-4-10-28-34/h4,6-10,12-14,16,19H,3,5,11,15H2,1-2H3,(H,31,35)(H,29,30,32)
• InChIKey: DMMDNMSPNIWFDF-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 147.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?

The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide (CID 90520642) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?

The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCN(c4cc(-n5cccn5)ncn4)C3)cc2)nc(C)n1.

What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?

The InChIKey is DMMDNMSPNIWFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O3S/c1-17-13-22(30-18(2)29-17)32-38(36,37)21-8-6-20(7-9-21)31-25(35)19-5-3-11-33(15-19)23-14-24(27-16-26-23)34-12-4-10-28-34/h4,6-10,12-14,16,19H,3,5,11,15H2,1-2H3,(H,31,35)(H,29,30,32).

What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 533.62 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90520642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).