(3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide

C25H28N6O2 — CID 124986297

About (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide

(3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide (PubChem CID 124986297) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
• PubChem CID: 124986297
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
• SMILES: CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)C1
• InChI: InChI=1S/C25H28N6O2/c1-17-14-18(2)29-24(28-17)30-20-9-6-8-19(15-20)22(32)31-13-7-11-25(16-31,23(33)26-3)21-10-4-5-12-27-21/h4-6,8-10,12,14-15H,7,11,13,16H2,1-3H3,(H,26,33)(H,28,29,30)/t25-/m0/s1
• InChIKey: NXPOYVZUNKJAFD-VWLOTQADSA-N
• XLogP: 3.15
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?

The IUPAC name of (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide (CID 124986297) is (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide is CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)C1.

What is the InChIKey of (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?

The InChIKey is NXPOYVZUNKJAFD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-14-18(2)29-24(28-17)30-20-9-6-8-19(15-20)22(32)31-13-7-11-25(16-31,23(33)26-3)21-10-4-5-12-27-21/h4-6,8-10,12,14-15H,7,11,13,16H2,1-3H3,(H,26,33)(H,28,29,30)/t25-/m0/s1.

What are the key properties of (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?

(3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 124986297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).