1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide

C27H27N7O4S — CID 90519749

About 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide

1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 90519749) has the molecular formula C27H27N7O4S and a molecular weight of 545.63 g/mol. Its IUPAC name is 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
• PubChem CID: 90519749
• Molecular Formula: C27H27N7O4S
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.18
• IUPAC Name: 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2cc(N3CCCC(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)C3)ncn2)cc1
• InChI: InChI=1S/C27H27N7O4S/c1-38-22-9-5-19(6-10-22)24-16-25(31-18-30-24)34-15-2-4-20(17-34)26(35)32-21-7-11-23(12-8-21)39(36,37)33-27-28-13-3-14-29-27/h3,5-14,16,18,20H,2,4,15,17H2,1H3,(H,32,35)(H,28,29,33)
• InChIKey: VVWIADSISCYJPV-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?

The IUPAC name of 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide (CID 90519749) is 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide is COc1ccc(-c2cc(N3CCCC(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)C3)ncn2)cc1.

What is the InChIKey of 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?

The InChIKey is VVWIADSISCYJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4S/c1-38-22-9-5-19(6-10-22)24-16-25(31-18-30-24)34-15-2-4-20(17-34)26(35)32-21-7-11-23(12-8-21)39(36,37)33-27-28-13-3-14-29-27/h3,5-14,16,18,20H,2,4,15,17H2,1H3,(H,32,35)(H,28,29,33).

What are the key properties of 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?

1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 90519749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).