(3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

C16H23N7O — CID 96556820

About (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

(3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 96556820) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
• PubChem CID: 96556820
• Molecular Formula: C16H23N7O
• Molecular Weight: 329.41 g/mol
• Exact Mass: 329.20
• IUPAC Name: (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
• SMILES: CC(C)Cc1nc(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)n[nH]1
• InChI: InChI=1S/C16H23N7O/c1-11(2)9-13-19-15(22-21-13)20-14(24)12-5-3-8-23(10-12)16-17-6-4-7-18-16/h4,6-7,11-12H,3,5,8-10H2,1-2H3,(H2,19,20,21,22,24)/t12-/m1/s1
• InChIKey: SUMMOMVIBIFTAF-GFCCVEGCSA-N
• XLogP: 1.65
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.41
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?

The IUPAC name of (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 96556820) is (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is CC(C)Cc1nc(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)n[nH]1.

What is the InChIKey of (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?

The InChIKey is SUMMOMVIBIFTAF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N7O/c1-11(2)9-13-19-15(22-21-13)20-14(24)12-5-3-8-23(10-12)16-17-6-4-7-18-16/h4,6-7,11-12H,3,5,8-10H2,1-2H3,(H2,19,20,21,22,24)/t12-/m1/s1.

What are the key properties of (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?

(3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 329.41 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 96556820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).