C114H133FN20O14S5 — CID 158195845
4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol;N-(1-ethylsulfonylpiperidin-4-yl)-6-(1H-pyrazol-5-yl)isoquinolin-8-amine (PubChem CID 158195845) has the molecular formula C114H133FN20O14S5 and a molecular weight of 2186.78 g/mol. Its IUPAC name is 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol;N-(1-ethylsulfonylpiperidin-4-yl)-6-(1H-pyrazol-5-yl)isoquinolin-8-amine.
| Compound Name | 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol;N-(1-ethylsulfonylpiperidin-4-yl)-6-(1H-pyrazol-5-yl)isoquinolin-8-amine |
|---|---|
| PubChem CID | 158195845 |
| Molecular Formula | C114H133FN20O14S5 |
| Molecular Weight | 2186.78 g/mol |
| Exact Mass | 2184.89 |
| IUPAC Name | 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol;N-(1-ethylsulfonylpiperidin-4-yl)-6-(1H-pyrazol-5-yl)isoquinolin-8-amine |
| SMILES | CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(N)=O)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCCO)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C(N)=O)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(NC(C)=O)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccn[nH]3)cc3ccncc23)CC1 |
| InChI | InChI=1S/C25H31N3O3S.C24H28N4O3S.C23H25FN4O3S.C23H26N4O3S.C19H23N5O2S/c1-2-32(30,31)28-13-10-23(11-14-28)27-25-17-22(16-21-9-12-26-18-24(21)25)20-7-5-19(6-8-20)4-3-15-29;1-3-32(30,31)28-12-9-22(10-13-28)27-24-15-20(14-19-8-11-25-16-23(19)24)18-4-6-21(7-5-18)26-17(2)29;1-2-32(30,31)28-9-6-18(7-10-28)27-22-13-17(11-16-5-8-26-14-20(16)22)15-3-4-21(24)19(12-15)23(25)29;1-2-31(29,30)27-11-8-20(9-12-27)26-22-14-19(13-18-7-10-25-15-21(18)22)16-3-5-17(6-4-16)23(24)28;1-2-27(25,26)24-9-5-16(6-10-24)22-19-12-15(18-4-8-21-23-18)11-14-3-7-20-13-17(14)19/h5-9,12,16-18,23,27,29H,2-4,10-11,13-15H2,1H3;4-8,11,14-16,22,27H,3,9-10,12-13H2,1-2H3,(H,26,29);3-5,8,11-14,18,27H,2,6-7,9-10H2,1H3,(H2,25,29);3-7,10,13-15,20,26H,2,8-9,11-12H2,1H3,(H2,24,28);3-4,7-8,11-13,16,22H,2,5-6,9-10H2,1H3,(H,21,23) |
| InChIKey | GAIFQJGJEJCZIQ-UHFFFAOYSA-N |
| XLogP | 17.58 |
| TPSA | 475.69 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2186.78 |
| LogP ≤ 5 | 17.58 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 25 |