N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide

C27H27N7O — CID 59198168

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide (PubChem CID 59198168) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
• PubChem CID: 59198168
• Molecular Formula: C27H27N7O
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.23
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C27H27N7O/c1-19-7-8-22(31-26(35)20-9-12-29-25(16-20)34-14-3-2-4-15-34)17-24(19)33-27-30-13-10-23(32-27)21-6-5-11-28-18-21/h5-13,16-18H,2-4,14-15H2,1H3,(H,31,35)(H,30,32,33)
• InChIKey: RKOFPYBTOHQKGR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide?

The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide (CID 59198168) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide?

The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide?

The InChIKey is RKOFPYBTOHQKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-19-7-8-22(31-26(35)20-9-12-29-25(16-20)34-14-3-2-4-15-34)17-24(19)33-27-30-13-10-23(32-27)21-6-5-11-28-18-21/h5-13,16-18H,2-4,14-15H2,1H3,(H,31,35)(H,30,32,33).

What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide?

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 59198168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).