4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C27H20N8O2 — CID 25124538

About 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 25124538) has the molecular formula C27H20N8O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 25124538
• Molecular Formula: C27H20N8O2
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.17
• IUPAC Name: 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(Cc3noc(C#N)n3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C27H20N8O2/c1-17-4-9-21(14-23(17)33-27-30-12-10-22(32-27)20-3-2-11-29-16-20)31-26(36)19-7-5-18(6-8-19)13-24-34-25(15-28)37-35-24/h2-12,14,16H,13H2,1H3,(H,31,36)(H,30,32,33)
• InChIKey: GAONOSZJZNWPAL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 142.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 25124538) is 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(Cc3noc(C#N)n3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is GAONOSZJZNWPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8O2/c1-17-4-9-21(14-23(17)33-27-30-12-10-22(32-27)20-3-2-11-29-16-20)31-26(36)19-7-5-18(6-8-19)13-24-34-25(15-28)37-35-24/h2-12,14,16H,13H2,1H3,(H,31,36)(H,30,32,33).

What are the key properties of 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 488.51 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 25124538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).