C124H117ClF9N21O5 — CID 159785153
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-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 159785153) has the molecular formula C124H117ClF9N21O5 and a molecular weight of 2187.88 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-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.
| Compound Name | 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-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 | 159785153 |
| Molecular Formula | C124H117ClF9N21O5 |
| Molecular Weight | 2187.88 g/mol |
| Exact Mass | 2185.91 |
| IUPAC Name | 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(1-aminoisoquinolin-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)ncc2ccc(Cl)cc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ncccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12 |
| InChI | InChI=1S/C32H29ClF3N5O.C32H30F3N5O.C31H29F3N6O.C29H29N5O2/c1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-21-7-8-23(17-22(21)9-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40;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;1-20-6-9-23(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/h3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41);3-7,9,11,16-18H,12-15,19H2,1-2H3,(H2,35,37)(H,38,41);4-9,12-14,17,19H,15-16,18H2,1-3H3,(H2,30,32)(H,33,35) |
| InChIKey | NHVVTWWSCKMLLQ-UHFFFAOYSA-N |
| XLogP | 20.47 |
| TPSA | 329.73 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 160 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2187.88 |
| LogP ≤ 5 | 20.47 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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