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

C25H28N6O2 — CID 110149427

IUPAC1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
SMILESCNC(=O)C1(c2ccccn2)CCCN(C(=O)c2cccc(Nc3cc(C)nc(C)n3)c2)C1
InChIInChI=1S/C25H28N6O2/c1-17-14-22(29-18(2)28-17)30-20-9-6-8-19(15-20)23(32)31-13-7-11-25(16-31,24(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)
InChIKeyIGBDTQHLZORSQS-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.15
Rot. Bonds5

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

1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide (PubChem CID 110149427) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
PubChem CID110149427
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
SMILESCNC(=O)C1(c2ccccn2)CCCN(C(=O)c2cccc(Nc3cc(C)nc(C)n3)c2)C1
InChIInChI=1S/C25H28N6O2/c1-17-14-22(29-18(2)28-17)30-20-9-6-8-19(15-20)23(32)31-13-7-11-25(16-31,24(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)
InChIKeyIGBDTQHLZORSQS-UHFFFAOYSA-N
XLogP3.15
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide (CID 110149427) is 1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide is CNC(=O)C1(c2ccccn2)CCCN(C(=O)c2cccc(Nc3cc(C)nc(C)n3)c2)C1.
What is the InChIKey of 1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?
The InChIKey is IGBDTQHLZORSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-14-22(29-18(2)28-17)30-20-9-6-8-19(15-20)23(32)31-13-7-11-25(16-31,24(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).
What are the key properties of 1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?
1-[3-[(2,6-dimethylpyrimidin-4-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 1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 110149427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).