3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C120H115Cl3F6N24O7 — CID 162072297

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 162072297) has the molecular formula C120H115Cl3F6N24O7 and a molecular weight of 2225.75 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 162072297
• Molecular Formula: C120H115Cl3F6N24O7
• Molecular Weight: 2225.75 g/mol
• Exact Mass: 2222.84
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(OCCN(C)C)c(Cl)c4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2nc[nH]c12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
• InChI: InChI=1S/C31H28ClF3N6O.C31H30ClN5O.C30H30ClN5O4.C28H27F3N8O/c1-19-3-9-28(39-27(19)10-8-24-25-15-22(32)6-4-20(25)17-37-29(24)36)30(42)38-23-7-5-21(26(16-23)31(33,34)35)18-41-13-11-40(2)12-14-41;1-21-3-6-24(17-23(21)8-12-28-29-18-26(32)9-7-25(29)19-34-30(28)33)31(38)35-27-10-4-22(5-11-27)20-37-15-13-36(2)14-16-37;1-18-6-7-20(29(37)33-21-9-11-26(23(31)15-21)40-13-12-36(2)3)14-19(18)8-10-24-22-16-27(38-4)28(39-5)17-25(22)35-30(32)34-24;1-17-3-4-19(13-18(17)6-8-23-24-25(34-16-33-24)37-27(32)36-23)26(40)35-21-7-5-20(22(14-21)28(29,30)31)15-39-11-9-38(2)10-12-39/h3-7,9,15-17H,11-14,18H2,1-2H3,(H2,36,37)(H,38,42);3-7,9-11,17-19H,13-16,20H2,1-2H3,(H2,33,34)(H,35,38);6-7,9,11,14-17H,12-13H2,1-5H3,(H,33,37)(H2,32,34,35);3-5,7,13-14,16H,9-12,15H2,1-2H3,(H,35,40)(H3,32,33,34,36,37)
• InChIKey: ZBGDEWBCAPOWTH-UHFFFAOYSA-N
• XLogP: 19.22
• TPSA: 389.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2225.75
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 162072297) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(OCCN(C)C)c(Cl)c4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2nc[nH]c12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.

What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is ZBGDEWBCAPOWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N6O.C31H30ClN5O.C30H30ClN5O4.C28H27F3N8O/c1-19-3-9-28(39-27(19)10-8-24-25-15-22(32)6-4-20(25)17-37-29(24)36)30(42)38-23-7-5-21(26(16-23)31(33,34)35)18-41-13-11-40(2)12-14-41;1-21-3-6-24(17-23(21)8-12-28-29-18-26(32)9-7-25(29)19-34-30(28)33)31(38)35-27-10-4-22(5-11-27)20-37-15-13-36(2)14-16-37;1-18-6-7-20(29(37)33-21-9-11-26(23(31)15-21)40-13-12-36(2)3)14-19(18)8-10-24-22-16-27(38-4)28(39-5)17-25(22)35-30(32)34-24;1-17-3-4-19(13-18(17)6-8-23-24-25(34-16-33-24)37-27(32)36-23)26(40)35-21-7-5-20(22(14-21)28(29,30)31)15-39-11-9-38(2)10-12-39/h3-7,9,15-17H,11-14,18H2,1-2H3,(H2,36,37)(H,38,42);3-7,9-11,17-19H,13-16,20H2,1-2H3,(H2,33,34)(H,35,38);6-7,9,11,14-17H,12-13H2,1-5H3,(H,33,37)(H2,32,34,35);3-5,7,13-14,16H,9-12,15H2,1-2H3,(H,35,40)(H3,32,33,34,36,37).

What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2225.75 g/mol, XLogP of 19.22, 20 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-7H-purin-6-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162072297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).