5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile

C29H21N5O2 — CID 159281480

About 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile

5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile (PubChem CID 159281480) has the molecular formula C29H21N5O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile
• PubChem CID: 159281480
• Molecular Formula: C29H21N5O2
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.17
• IUPAC Name: 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile
• SMILES: Cc1ccc(CC(=O)c2ccc(-c3cnc(C#N)o3)cc2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H21N5O2/c1-19-4-5-20(13-24(19)15-28-32-12-10-25(34-28)23-3-2-11-31-17-23)14-26(35)21-6-8-22(9-7-21)27-18-33-29(16-30)36-27/h2-13,17-18H,14-15H2,1H3
• InChIKey: NUYWDOVCCYGRQN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 105.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile?

The IUPAC name of 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile (CID 159281480) is 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile.

What is the SMILES notation for 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile?

The canonical SMILES for 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile is Cc1ccc(CC(=O)c2ccc(-c3cnc(C#N)o3)cc2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile?

The InChIKey is NUYWDOVCCYGRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O2/c1-19-4-5-20(13-24(19)15-28-32-12-10-25(34-28)23-3-2-11-31-17-23)14-26(35)21-6-8-22(9-7-21)27-18-33-29(16-30)36-27/h2-13,17-18H,14-15H2,1H3.

What are the key properties of 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile?

5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile has a molecular weight of 471.52 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile is sourced from PubChem (CID 159281480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).