C101H97F9N18O4 — CID 158401841
3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;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 158401841) has the molecular formula C101H97F9N18O4 and a molecular weight of 1797.99 g/mol. Its IUPAC name is 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;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-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;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 | 158401841 |
| Molecular Formula | C101H97F9N18O4 |
| Molecular Weight | 1797.99 g/mol |
| Exact Mass | 1796.78 |
| IUPAC Name | 3-[2-(3-amino-1-ethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[3-amino-8-(1-methylpyrazol-3-yl)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide |
| SMILES | CCOc1nc(N)c(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(-c3ccn(C)n3)cccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ncccc12 |
| InChI | InChI=1S/C36H34F3N7O.C34H34F3N5O2.C31H29F3N6O/c1-23-7-8-25(35(47)42-27-11-9-26(32(20-27)36(37,38)39)22-46-17-15-44(2)16-18-46)19-24(23)10-12-30-28-5-4-6-29(31(28)21-41-34(30)40)33-13-14-45(3)43-33;1-4-44-33-29-8-6-5-7-27(29)28(31(38)40-33)14-12-23-19-24(10-9-22(23)2)32(43)39-26-13-11-25(30(20-26)34(35,36)37)21-42-17-15-41(3)16-18-42;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/h4-9,11,13-14,19-21H,15-18,22H2,1-3H3,(H2,40,41)(H,42,47);5-11,13,19-20H,4,15-18,21H2,1-3H3,(H2,38,40)(H,39,43);3-7,9,11,16-18H,12-15,19H2,1-2H3,(H2,35,37)(H,38,41) |
| InChIKey | GYETXDCMGLMLTO-UHFFFAOYSA-N |
| XLogP | 16.83 |
| TPSA | 263.41 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 132 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1797.99 |
| LogP ≤ 5 | 16.83 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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