1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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

C117H118N18O4S — CID 158574248

About 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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

1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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 158574248) has the molecular formula C117H118N18O4S and a molecular weight of 1872.42 g/mol. Its IUPAC name is 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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: 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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: 158574248
• Molecular Formula: C117H118N18O4S
• Molecular Weight: 1872.42 g/mol
• Exact Mass: 1870.93
• IUPAC Name: 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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: Cc1cc(CC(=O)c2cccc(C#Cc3cnc4cnccn34)c2)ccc1CN1CCN(C)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.C29H29N5O.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;1-22-16-24(6-8-26(22)21-33-14-12-32(2)13-15-33)18-28(35)25-5-3-4-23(17-25)7-9-27-19-31-29-20-30-10-11-34(27)29;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;3-6,8,10-11,16-17,19-20H,12-15,18,21H2,1-2H3;3-7,10,15,17-18H,11-14,16,19H2,1-2H3
• InChIKey: HSLRGOVZSWNYCN-UHFFFAOYSA-N
• XLogP: 16.78
• 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	1872.42
LogP ≤ 5	16.78
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 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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 158574248) is 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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 Cc1cc(CC(=O)c2cccc(C#Cc3cnc4cnccn34)c2)ccc1CN1CCN(C)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 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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 HSLRGOVZSWNYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O.C30H30N4O.C29H29N5O.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;1-22-16-24(6-8-26(22)21-33-14-12-32(2)13-15-33)18-28(35)25-5-3-4-23(17-25)7-9-27-19-31-29-20-30-10-11-34(27)29;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;3-6,8,10-11,16-17,19-20H,12-15,18,21H2,1-2H3;3-7,10,15,17-18H,11-14,16,19H2,1-2H3.

What are the key properties of 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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?

1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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 1872.42 g/mol, XLogP of 16.78, 22 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]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 158574248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).