2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol

C31H32N8O2 — CID 127040576

About 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol

2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol (PubChem CID 127040576) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol
• PubChem CID: 127040576
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol
• SMILES: Cc1ccc(-c2nnc(-c3ccc(CN4CCN(CCO)CC4)cc3)o2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C31H32N8O2/c1-22-4-7-25(19-28(22)35-31-33-12-10-27(34-31)26-3-2-11-32-20-26)30-37-36-29(41-30)24-8-5-23(6-9-24)21-39-15-13-38(14-16-39)17-18-40/h2-12,19-20,40H,13-18,21H2,1H3,(H,33,34,35)
• InChIKey: JNFNONBSOKXELL-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 116.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol (CID 127040576) is 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol.

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

The canonical SMILES for 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol is Cc1ccc(-c2nnc(-c3ccc(CN4CCN(CCO)CC4)cc3)o2)cc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is JNFNONBSOKXELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-22-4-7-25(19-28(22)35-31-33-12-10-27(34-31)26-3-2-11-32-20-26)30-37-36-29(41-30)24-8-5-23(6-9-24)21-39-15-13-38(14-16-39)17-18-40/h2-12,19-20,40H,13-18,21H2,1H3,(H,33,34,35).

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

2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 548.65 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 127040576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).