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

C117H112F6N18O4S — CID 163469216

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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 163469216) has the molecular formula C117H112F6N18O4S and a molecular weight of 1980.36 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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 163469216
• Molecular Formula: C117H112F6N18O4S
• Molecular Weight: 1980.36 g/mol
• Exact Mass: 1978.87
• 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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CN1CCN(Cc2ccc(CC(=O)c3cnc(C#Cc4cnc5ccccn45)s3)cc2C(F)(F)F)CC1.Cc1cc(CC(=O)c2cccc(C#Cc3cnc4cnccn34)c2)ccc1CN1CCN(C)CC1.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/C31H29F3N4O.C30H30N4O.C29H29N5O.C27H24F3N5OS/c1-22-7-8-24(18-23(22)9-11-27-21-36-30-6-2-3-16-38(27)30)29(39)20-25-19-26(31(32,33)34)10-12-28(25)35-13-17-37-14-4-5-15-37;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;1-33-10-12-34(13-11-33)18-20-6-5-19(14-22(20)27(28,29)30)15-23(36)24-17-32-26(37-24)8-7-21-16-31-25-4-2-3-9-35(21)25/h2-3,6-8,10,12,16,18-19,21,35H,4-5,13-15,17,20H2,1H3;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;2-6,9,14,16-17H,10-13,15,18H2,1H3
• InChIKey: BVEITJUDIAFHMK-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 197.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1980.36
LogP ≤ 5	18.20
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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 163469216) 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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CN1CCN(Cc2ccc(CC(=O)c3cnc(C#Cc4cnc5ccccn45)s3)cc2C(F)(F)F)CC1.Cc1cc(CC(=O)c2cccc(C#Cc3cnc4cnccn34)c2)ccc1CN1CCN(C)CC1.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc2ccccn12.

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

The InChIKey is BVEITJUDIAFHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O.C30H30N4O.C29H29N5O.C27H24F3N5OS/c1-22-7-8-24(18-23(22)9-11-27-21-36-30-6-2-3-16-38(27)30)29(39)20-25-19-26(31(32,33)34)10-12-28(25)35-13-17-37-14-4-5-15-37;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;1-33-10-12-34(13-11-33)18-20-6-5-19(14-22(20)27(28,29)30)15-23(36)24-17-32-26(37-24)8-7-21-16-31-25-4-2-3-9-35(21)25/h2-3,6-8,10,12,16,18-19,21,35H,4-5,13-15,17,20H2,1H3;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;2-6,9,14,16-17H,10-13,15,18H2,1H3.

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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1980.36 g/mol, XLogP of 18.20, 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-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 163469216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).