2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

C₁₁₆H₁₁₅ClN₁₈O₄S — CID 157414556

About 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 157414556) has the molecular formula C₁₁₆H₁₁₅ClN₁₈O₄S and a molecular weight of 1892.84 g/mol. Its IUPAC name is 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• PubChem CID: 157414556
• Molecular Formula: C₁₁₆H₁₁₅ClN₁₈O₄S
• Molecular Weight: 1892.84 g/mol
• Exact Mass: 1890.88
• IUPAC Name: 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• SMILES: CN1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cnc5cnccn45)c3)cc2Cl)CC1.Cc1cc(CC(=O)c2cnc(C#Cc3cnc4ccccn34)s2)ccc1CN1CCN(C)CC1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc2ccccn12.Cc1ccc(NCCN2CCCC2)c(CC(=O)c2ccc(C)c(C#Cc3cnc4ccccn34)c2)c1
• InChI: InChI=1S/C31H32N4O.C30H30N4O.C28H26ClN5O.C27H27N5OS/c1-23-8-13-29(32-14-18-34-15-5-6-16-34)27(19-23)21-30(36)26-10-9-24(2)25(20-26)11-12-28-22-33-31-7-3-4-17-35(28)31;1-23-6-11-27(20-26(23)12-13-28-21-31-30-5-3-4-14-34(28)30)29(35)19-24-7-9-25(10-8-24)22-33-17-15-32(2)16-18-33;1-32-11-13-33(14-12-32)20-24-7-5-22(16-26(24)29)17-27(35)23-4-2-3-21(15-23)6-8-25-18-31-28-19-30-9-10-34(25)28;1-20-15-21(6-7-22(20)19-31-13-11-30(2)12-14-31)16-24(33)25-18-29-27(34-25)9-8-23-17-28-26-5-3-4-10-32(23)26/h3-4,7-10,13,17,19-20,22,32H,5-6,14-16,18,21H2,1-2H3;3-11,14,20-21H,15-19,22H2,1-2H3;2-5,7,9-10,15-16,18-19H,11-14,17,20H2,1H3;3-7,10,15,17-18H,11-14,16,19H2,1-2H3
• InChIKey: BORNACIJHYXBNF-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 197.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.84
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

The IUPAC name of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 157414556) is 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

What is the SMILES notation for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

The canonical SMILES for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is CN1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cnc5cnccn45)c3)cc2Cl)CC1.Cc1cc(CC(=O)c2cnc(C#Cc3cnc4ccccn34)s2)ccc1CN1CCN(C)CC1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc2ccccn12.Cc1ccc(NCCN2CCCC2)c(CC(=O)c2ccc(C)c(C#Cc3cnc4ccccn34)c2)c1.

What is the InChIKey of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

The InChIKey is BORNACIJHYXBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O.C30H30N4O.C28H26ClN5O.C27H27N5OS/c1-23-8-13-29(32-14-18-34-15-5-6-16-34)27(19-23)21-30(36)26-10-9-24(2)25(20-26)11-12-28-22-33-31-7-3-4-17-35(28)31;1-23-6-11-27(20-26(23)12-13-28-21-31-30-5-3-4-14-34(28)30)29(35)19-24-7-9-25(10-8-24)22-33-17-15-32(2)16-18-33;1-32-11-13-33(14-12-32)20-24-7-5-22(16-26(24)29)17-27(35)23-4-2-3-21(15-23)6-8-25-18-31-28-19-30-9-10-34(25)28;1-20-15-21(6-7-22(20)19-31-13-11-30(2)12-14-31)16-24(33)25-18-29-27(34-25)9-8-23-17-28-26-5-3-4-10-32(23)26/h3-4,7-10,13,17,19-20,22,32H,5-6,14-16,18,21H2,1-2H3;3-11,14,20-21H,15-19,22H2,1-2H3;2-5,7,9-10,15-16,18-19H,11-14,17,20H2,1H3;3-7,10,15,17-18H,11-14,16,19H2,1-2H3.

What are the key properties of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 1892.84 g/mol, XLogP of 17.13, 22 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 157414556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157414556 — identifiers, structure, computed properties (public domain)

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