1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C94H85Cl2F9N14O3S — CID 160689860

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 160689860) has the molecular formula C94H85Cl2F9N14O3S and a molecular weight of 1732.76 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 160689860
• Molecular Formula: C94H85Cl2F9N14O3S
• Molecular Weight: 1732.76 g/mol
• Exact Mass: 1730.59
• IUPAC Name: 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: CN1CCN(Cc2ccc(CC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)cc2C(F)(F)F)CC1.Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1sc(C#Cc2cnc(N)c3ccccc23)nc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H30ClF3N4O.C32H28ClF3N4O.C29H27F3N6OS/c1-21-15-24(6-5-23(21)8-10-28-29-18-27(34)9-7-25(29)19-39-32(28)38)31(42)17-22-3-4-26(30(16-22)33(35,36)37)20-41-13-11-40(2)12-14-41;1-39-12-14-40(15-13-39)20-25-8-4-22(16-29(25)32(34,35)36)17-30(41)23-6-2-21(3-7-23)5-11-27-28-18-26(33)10-9-24(28)19-38-31(27)37;1-18-26(36-25(40-18)10-8-19-16-34-27(33)23-6-4-3-5-22(19)23)28(39)35-21-9-7-20(24(15-21)29(30,31)32)17-38-13-11-37(2)12-14-38/h3-7,9,15-16,18-19H,11-14,17,20H2,1-2H3,(H2,38,39);2-4,6-10,16,18-19H,12-15,17,20H2,1H3,(H2,37,38);3-7,9,15-16H,11-14,17H2,1-2H3,(H2,33,34)(H,35,39)
• InChIKey: RPGMGQQKLDUHEX-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 212.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.76
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 160689860) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is CN1CCN(Cc2ccc(CC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)cc2C(F)(F)F)CC1.Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1sc(C#Cc2cnc(N)c3ccccc23)nc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is RPGMGQQKLDUHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N4O.C32H28ClF3N4O.C29H27F3N6OS/c1-21-15-24(6-5-23(21)8-10-28-29-18-27(34)9-7-25(29)19-39-32(28)38)31(42)17-22-3-4-26(30(16-22)33(35,36)37)20-41-13-11-40(2)12-14-41;1-39-12-14-40(15-13-39)20-25-8-4-22(16-29(25)32(34,35)36)17-30(41)23-6-2-21(3-7-23)5-11-27-28-18-26(33)10-9-24(28)19-38-31(27)37;1-18-26(36-25(40-18)10-8-19-16-34-27(33)23-6-4-3-5-22(19)23)28(39)35-21-9-7-20(24(15-21)29(30,31)32)17-38-13-11-37(2)12-14-38/h3-7,9,15-16,18-19H,11-14,17,20H2,1-2H3,(H2,38,39);2-4,6-10,16,18-19H,12-15,17,20H2,1H3,(H2,37,38);3-7,9,15-16H,11-14,17H2,1-2H3,(H2,33,34)(H,35,39).

What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1732.76 g/mol, XLogP of 17.43, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 160689860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).