5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide

C26H22N8O — CID 59198128

About 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide

5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide (PubChem CID 59198128) has the molecular formula C26H22N8O and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide
• PubChem CID: 59198128
• Molecular Formula: C26H22N8O
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.19
• IUPAC Name: 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C26H22N8O/c1-17-10-11-20(29-25(35)24-18(2)32-34(33-24)21-8-4-3-5-9-21)15-23(17)31-26-28-14-12-22(30-26)19-7-6-13-27-16-19/h3-16H,1-2H3,(H,29,35)(H,28,30,31)
• InChIKey: JJSKZMCVVFLGMF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide?

The IUPAC name of 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide (CID 59198128) is 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide.

What is the SMILES notation for 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide?

The canonical SMILES for 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide is Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide?

The InChIKey is JJSKZMCVVFLGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O/c1-17-10-11-20(29-25(35)24-18(2)32-34(33-24)21-8-4-3-5-9-21)15-23(17)31-26-28-14-12-22(30-26)19-7-6-13-27-16-19/h3-16H,1-2H3,(H,29,35)(H,28,30,31).

What are the key properties of 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide?

5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 59198128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).