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

C36H39N7O — CID 152947061

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

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone (PubChem CID 152947061) has the molecular formula C36H39N7O and a molecular weight of 585.76 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
• PubChem CID: 152947061
• Molecular Formula: C36H39N7O
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.32
• IUPAC Name: 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
• SMILES: CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6cnn(C)c6)cccn45)c3)cc2C)CC1
• InChI: InChI=1S/C36H39N7O/c1-5-41-15-17-42(18-16-41)24-31-11-9-28(19-27(31)3)20-35(44)30-10-8-26(2)29(21-30)12-13-33-23-37-36-34(7-6-14-43(33)36)39-32-22-38-40(4)25-32/h6-11,14,19,21-23,25,39H,5,15-18,20,24H2,1-4H3
• InChIKey: UNYUGVHVUDJGHA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 70.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone (CID 152947061) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone.

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

The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6cnn(C)c6)cccn45)c3)cc2C)CC1.

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

The InChIKey is UNYUGVHVUDJGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O/c1-5-41-15-17-42(18-16-41)24-31-11-9-28(19-27(31)3)20-35(44)30-10-8-26(2)29(21-30)12-13-33-23-37-36-34(7-6-14-43(33)36)39-32-22-38-40(4)25-32/h6-11,14,19,21-23,25,39H,5,15-18,20,24H2,1-4H3.

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

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone has a molecular weight of 585.76 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone is sourced from PubChem (CID 152947061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).