2-[4-[[(3S)-3,4-dimethylpiperazin-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 162201148

About 2-[4-[[(3S)-3,4-dimethylpiperazin-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-[[(3S)-3,4-dimethylpiperazin-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 162201148) has the molecular formula C36H39N7O and a molecular weight of 585.76 g/mol. Its IUPAC name is 2-[4-[[(3S)-3,4-dimethylpiperazin-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-[[(3S)-3,4-dimethylpiperazin-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: 162201148
• Molecular Formula: C36H39N7O
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.32
• IUPAC Name: 2-[4-[[(3S)-3,4-dimethylpiperazin-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: Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)[C@@H](C)C3)c(C)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
• InChI: InChI=1S/C36H39N7O/c1-25-8-10-30(35(44)18-28-9-11-31(26(2)17-28)23-42-16-15-40(4)27(3)22-42)19-29(25)12-13-33-21-37-36-34(7-6-14-43(33)36)39-32-20-38-41(5)24-32/h6-11,14,17,19-21,24,27,39H,15-16,18,22-23H2,1-5H3/t27-/m0/s1
• InChIKey: ZRPFIYAPSFWIJW-MHZLTWQESA-N
• XLogP: 5.39
• TPSA: 70.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• 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-[[(3S)-3,4-dimethylpiperazin-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-[[(3S)-3,4-dimethylpiperazin-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 162201148) is 2-[4-[[(3S)-3,4-dimethylpiperazin-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-[[(3S)-3,4-dimethylpiperazin-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-[[(3S)-3,4-dimethylpiperazin-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 Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)[C@@H](C)C3)c(C)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12.

What is the InChIKey of 2-[4-[[(3S)-3,4-dimethylpiperazin-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 ZRPFIYAPSFWIJW-MHZLTWQESA-N. The full InChI is InChI=1S/C36H39N7O/c1-25-8-10-30(35(44)18-28-9-11-31(26(2)17-28)23-42-16-15-40(4)27(3)22-42)19-29(25)12-13-33-21-37-36-34(7-6-14-43(33)36)39-32-20-38-41(5)24-32/h6-11,14,17,19-21,24,27,39H,15-16,18,22-23H2,1-5H3/t27-/m0/s1.

What are the key properties of 2-[4-[[(3S)-3,4-dimethylpiperazin-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-[[(3S)-3,4-dimethylpiperazin-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, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3S)-3,4-dimethylpiperazin-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 162201148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).