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

C123H111ClF9N21O5 — CID 158439102

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158439102) has the molecular formula C123H111ClF9N21O5 and a molecular weight of 2169.82 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 158439102
• Molecular Formula: C123H111ClF9N21O5
• Molecular Weight: 2169.82 g/mol
• Exact Mass: 2167.86
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: 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)ncc2ncccc12.Cc1ccc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2c1.Cc1cn(-c2ccc(NC(=O)c3ccc(C)c(C#Cc4c(N)ncc5ccc(Cl)cc45)c3)cc2C(F)(F)F)cn1
• InChI: InChI=1S/C33H32F3N5O.C31H29F3N6O.C30H21ClF3N5O.C29H29N5O2/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;1-20-5-6-22(16-21(20)8-10-26-25-4-3-11-36-28(25)18-37-29(26)35)30(41)38-24-9-7-23(27(17-24)31(32,33)34)19-40-14-12-39(2)13-15-40;1-17-3-4-20(11-19(17)6-9-24-25-12-22(31)7-5-21(25)14-36-28(24)35)29(40)38-23-8-10-27(26(13-23)30(32,33)34)39-15-18(2)37-16-39;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/h4-8,10,16-19H,12-15,20H2,1-3H3,(H2,37,38)(H,39,42);3-7,9,11,16-18H,12-15,19H2,1-2H3,(H2,35,37)(H,38,41);3-5,7-8,10-16H,1-2H3,(H2,35,36)(H,38,40);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35)
• InChIKey: HCPFCGNOECDZPH-UHFFFAOYSA-N
• XLogP: 21.53
• TPSA: 341.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2169.82
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 158439102) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is 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)ncc2ncccc12.Cc1ccc2cnc(N)c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2c1.Cc1cn(-c2ccc(NC(=O)c3ccc(C)c(C#Cc4c(N)ncc5ccc(Cl)cc45)c3)cc2C(F)(F)F)cn1.

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

The InChIKey is HCPFCGNOECDZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O.C31H29F3N6O.C30H21ClF3N5O.C29H29N5O2/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;1-20-5-6-22(16-21(20)8-10-26-25-4-3-11-36-28(25)18-37-29(26)35)30(41)38-24-9-7-23(27(17-24)31(32,33)34)19-40-14-12-39(2)13-15-40;1-17-3-4-20(11-19(17)6-9-24-25-12-22(31)7-5-21(25)14-36-28(24)35)29(40)38-23-8-10-27(26(13-23)30(32,33)34)39-15-18(2)37-16-39;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/h4-8,10,16-19H,12-15,20H2,1-3H3,(H2,37,38)(H,39,42);3-7,9,11,16-18H,12-15,19H2,1-2H3,(H2,35,37)(H,38,41);3-5,7-8,10-16H,1-2H3,(H2,35,36)(H,38,40);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35).

What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-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-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2169.82 g/mol, XLogP of 21.53, 18 rotatable bonds, 8 hydrogen bond donors, and 22 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-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]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-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158439102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).