2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide

C111H91ClF9N17O4 — CID 159041062

About 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide

2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 159041062) has the molecular formula C111H91ClF9N17O4 and a molecular weight of 1933.50 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;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide.

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;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide
• PubChem CID: 159041062
• Molecular Formula: C111H91ClF9N17O4
• Molecular Weight: 1933.50 g/mol
• Exact Mass: 1931.70
• IUPAC Name: 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide
• SMILES: CN1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cnc5cnccn45)c3)cc2Cl)CC1.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Cc2ccc(C#N)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.[H]/N=C(\N)Cc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C31H29F3N4O.C28H26ClN5O.C26H20F3N5O.C26H16F3N3O/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;1-32-11-13-33(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;1-16-4-6-20(13-18(16)8-9-21-15-32-25-3-2-10-33-34(21)25)23(35)12-17-5-7-19(14-24(30)31)22(11-17)26(27,28)29;1-17-5-7-20(14-19(17)9-10-22-16-31-25-4-2-3-11-32(22)25)24(33)13-18-6-8-21(15-30)23(12-18)26(27,28)29/h2-3,6-8,10,12,16,18-19,21,35H,4-5,13-15,17,20H2,1H3;2-5,7,9-10,15-16,18-19H,11-14,17,20H2,1H3;2-7,10-11,13,15H,12,14H2,1H3,(H3,30,31);2-8,11-12,14,16H,13H2,1H3
• InChIKey: JWBHKWSCPZKAJQ-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 258.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.50
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide?

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;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide (CID 159041062) is 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide.

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;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide?

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;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide is CN1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cnc5cnccn45)c3)cc2Cl)CC1.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Cc2ccc(C#N)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.[H]/N=C(\N)Cc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F.

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;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide?

The InChIKey is JWBHKWSCPZKAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O.C28H26ClN5O.C26H20F3N5O.C26H16F3N3O/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;1-32-11-13-33(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;1-16-4-6-20(13-18(16)8-9-21-15-32-25-3-2-10-33-34(21)25)23(35)12-17-5-7-19(14-24(30)31)22(11-17)26(27,28)29;1-17-5-7-20(14-19(17)9-10-22-16-31-25-4-2-3-11-32(22)25)24(33)13-18-6-8-21(15-30)23(12-18)26(27,28)29/h2-3,6-8,10,12,16,18-19,21,35H,4-5,13-15,17,20H2,1H3;2-5,7,9-10,15-16,18-19H,11-14,17,20H2,1H3;2-7,10-11,13,15H,12,14H2,1H3,(H3,30,31);2-8,11-12,14,16H,13H2,1H3.

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;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide?

2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 1933.50 g/mol, XLogP of 19.67, 20 rotatable bonds, 3 hydrogen bond donors, and 20 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;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 159041062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).