3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide

C113H115Cl2F3N18O5 — CID 161426273

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide (PubChem CID 161426273) has the molecular formula C113H115Cl2F3N18O5 and a molecular weight of 1933.18 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-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide
• PubChem CID: 161426273
• Molecular Formula: C113H115Cl2F3N18O5
• Molecular Weight: 1933.18 g/mol
• Exact Mass: 1930.86
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide
• 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)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1cnc(N)c2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)nc(C)c2ccccc12
• InChI: InChI=1S/C33H32F3N5O.C29H29N5O2.C26H27ClN4O.C25H27ClN4O/c1-21-8-9-24(18-23(21)11-13-29-28-7-5-4-6-27(28)22(2)38-31(29)37)32(42)39-26-12-10-25(30(19-26)33(34,35)36)20-41-16-14-40(3)15-17-41;1-20-6-9-23(29(35)33-18-21-7-12-25(13-8-21)36-16-15-34(2)3)17-22(20)10-11-24-19-32-28(30)27-26(24)5-4-14-31-27;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/h4-10,12,18-19H,14-17,20H2,1-3H3,(H2,37,38)(H,39,42);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35);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: VXKALJCIVXZQJG-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 310.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1933.18
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?

The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide (CID 161426273) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide.

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-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?

The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide 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)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1cnc(N)c2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)nc(C)c2ccccc12.

What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?

The InChIKey is VXKALJCIVXZQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O.C29H29N5O2.C26H27ClN4O.C25H27ClN4O/c1-21-8-9-24(18-23(21)11-13-29-28-7-5-4-6-27(28)22(2)38-31(29)37)32(42)39-26-12-10-25(30(19-26)33(34,35)36)20-41-16-14-40(3)15-17-41;1-20-6-9-23(29(35)33-18-21-7-12-25(13-8-21)36-16-15-34(2)3)17-22(20)10-11-24-19-32-28(30)27-26(24)5-4-14-31-27;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/h4-10,12,18-19H,14-17,20H2,1-3H3,(H2,37,38)(H,39,42);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35);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-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide has a molecular weight of 1933.18 g/mol, XLogP of 18.29, 21 rotatable bonds, 8 hydrogen bond donors, and 19 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-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 161426273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).