2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone

C33H32N6O — CID 147408726

About 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone

2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone (PubChem CID 147408726) has the molecular formula C33H32N6O and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
• PubChem CID: 147408726
• Molecular Formula: C33H32N6O
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.26
• IUPAC Name: 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
• SMILES: Cc1cccc(CC(=O)c2ccc(C)c(C#Cc3cnc4c(Nc5cnn(C6CCNCC6)c5)cccn34)c2)c1
• InChI: InChI=1S/C33H32N6O/c1-23-5-3-6-25(17-23)18-32(40)27-9-8-24(2)26(19-27)10-11-30-21-35-33-31(7-4-16-38(30)33)37-28-20-36-39(22-28)29-12-14-34-15-13-29/h3-9,16-17,19-22,29,34,37H,12-15,18H2,1-2H3
• InChIKey: DQENHGZKTDOOFW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 76.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone?

The IUPAC name of 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone (CID 147408726) is 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone.

What is the SMILES notation for 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone?

The canonical SMILES for 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone is Cc1cccc(CC(=O)c2ccc(C)c(C#Cc3cnc4c(Nc5cnn(C6CCNCC6)c5)cccn34)c2)c1.

What is the InChIKey of 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone?

The InChIKey is DQENHGZKTDOOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O/c1-23-5-3-6-25(17-23)18-32(40)27-9-8-24(2)26(19-27)10-11-30-21-35-33-31(7-4-16-38(30)33)37-28-20-36-39(22-28)29-12-14-34-15-13-29/h3-9,16-17,19-22,29,34,37H,12-15,18H2,1-2H3.

What are the key properties of 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone?

2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone has a molecular weight of 528.66 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone is sourced from PubChem (CID 147408726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).