3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C116H115Cl3F6N18O4 — CID 159002256

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 159002256) has the molecular formula C116H115Cl3F6N18O4 and a molecular weight of 2045.66 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-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]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 159002256
• Molecular Formula: C116H115Cl3F6N18O4
• Molecular Weight: 2045.66 g/mol
• Exact Mass: 2042.83
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2c(N)ncc3ccc(Cl)cc23)c1.Cc1ccc(C(=O)NCCN2CCCCC2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(Cl)cccc12.Cc1ccc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2c1
• InChI: InChI=1S/C33H32F3N5O.C32H29ClF3N5O.C26H27ClN4O.C25H27ClN4O/c1-21-4-6-25-19-38-31(37)28(29(25)16-21)11-9-23-17-24(7-5-22(23)2)32(42)39-27-10-8-26(30(18-27)33(34,35)36)20-41-14-12-40(3)13-15-41;1-20-6-7-22(16-21(20)9-11-26-25-4-3-5-29(33)27(25)18-38-30(26)37)31(42)39-24-10-8-23(28(17-24)32(34,35)36)19-41-14-12-40(2)13-15-41;1-18-5-6-20(26(32)29-11-14-31-12-3-2-4-13-31)15-19(18)8-10-23-24-16-22(27)9-7-21(24)17-30-25(23)28;1-4-30(5-2)13-12-28-25(31)19-7-6-17(3)18(14-19)9-11-22-23-15-21(26)10-8-20(23)16-29-24(22)27/h4-8,10,16-19H,12-15,20H2,1-3H3,(H2,37,38)(H,39,42);3-8,10,16-18H,12-15,19H2,1-2H3,(H2,37,38)(H,39,42);5-7,9,15-17H,2-4,11-14H2,1H3,(H2,28,30)(H,29,32);6-8,10,14-16H,4-5,12-13H2,1-3H3,(H2,27,29)(H,28,31)
• InChIKey: JRMCQJPEZDXZOG-UHFFFAOYSA-N
• XLogP: 20.69
• TPSA: 291.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.66
LogP ≤ 5	20.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-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]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 159002256) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-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]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-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]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2c(N)ncc3ccc(Cl)cc23)c1.Cc1ccc(C(=O)NCCN2CCCCC2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(Cl)cccc12.Cc1ccc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2c1.

What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JRMCQJPEZDXZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O.C32H29ClF3N5O.C26H27ClN4O.C25H27ClN4O/c1-21-4-6-25-19-38-31(37)28(29(25)16-21)11-9-23-17-24(7-5-22(23)2)32(42)39-27-10-8-26(30(18-27)33(34,35)36)20-41-14-12-40(3)13-15-41;1-20-6-7-22(16-21(20)9-11-26-25-4-3-5-29(33)27(25)18-38-30(26)37)31(42)39-24-10-8-23(28(17-24)32(34,35)36)19-41-14-12-40(2)13-15-41;1-18-5-6-20(26(32)29-11-14-31-12-3-2-4-13-31)15-19(18)8-10-23-24-16-22(27)9-7-21(24)17-30-25(23)28;1-4-30(5-2)13-12-28-25(31)19-7-6-17(3)18(14-19)9-11-22-23-15-21(26)10-8-20(23)16-29-24(22)27/h4-8,10,16-19H,12-15,20H2,1-3H3,(H2,37,38)(H,39,42);3-8,10,16-18H,12-15,19H2,1-2H3,(H2,37,38)(H,39,42);5-7,9,15-17H,2-4,11-14H2,1H3,(H2,28,30)(H,29,32);6-8,10,14-16H,4-5,12-13H2,1-3H3,(H2,27,29)(H,28,31).

What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2045.66 g/mol, XLogP of 20.69, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-8-chloroisoquinolin-4-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-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159002256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).