C208H204N58O9S9 — CID 158242382
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[3-(dimethylamino)azetidin-1-yl]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-(dimethylamino)ethylamino]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(3-methylazetidin-1-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylpyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (PubChem CID 158242382) has the molecular formula C208H204N58O9S9 and a molecular weight of 3948.92 g/mol. Its IUPAC name is N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[3-(dimethylamino)azetidin-1-yl]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-(dimethylamino)ethylamino]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(3-methylazetidin-1-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylpyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.
| Compound Name | N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[3-(dimethylamino)azetidin-1-yl]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-(dimethylamino)ethylamino]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(3-methylazetidin-1-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylpyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide |
|---|---|
| PubChem CID | 158242382 |
| Molecular Formula | C208H204N58O9S9 |
| Molecular Weight | 3948.92 g/mol |
| Exact Mass | 3945.48 |
| IUPAC Name | N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[3-(dimethylamino)azetidin-1-yl]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-(dimethylamino)ethylamino]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(3-methylazetidin-1-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)pyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylpyridine-4-carboxamide;N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide |
| SMILES | CC1CN(c2cc(C(=O)Nc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)C1.CN(C)C1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1.CN(C)C1CN(c2cc(C(=O)Nc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)C1.CN(C)CCNc1cc(C(=O)Nc2cc3cc(-c4cnc(N)s4)ccc3cn2)ccn1.CN1CC=C(c2cc(C(=O)Nc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1.CN1CCC(c2cc(C(=O)Nc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1.CN1CCN(c2ccc(C(=O)Nc3cc4cc(-c5cnc(N)s5)ccc4cn3)cn2)CC1.Nc1ncc(-c2ccc3cnc(NC(=O)c4ccnc(N5CCCC5)c4)cc3c2)s1.Nc1ncc(-c2ccc3cnc(NC(=O)c4ccnc(N5CCCCC5)c4)cc3c2)s1 |
| InChI | InChI=1S/C25H27N7OS.C24H24N6OS.C24H22N6OS.2C23H23N7OS.C23H22N6OS.C22H23N7OS.2C22H20N6OS/c1-31(2)20-6-9-32(10-7-20)23-13-17(5-8-27-23)24(33)30-22-12-19-11-16(3-4-18(19)14-28-22)21-15-29-25(26)34-21;2*1-30-8-5-15(6-9-30)20-11-17(4-7-26-20)23(31)29-22-12-19-10-16(2-3-18(19)13-27-22)21-14-28-24(25)32-21;1-29(2)18-12-30(13-18)21-9-15(5-6-25-21)22(31)28-20-8-17-7-14(3-4-16(17)10-26-20)19-11-27-23(24)32-19;1-29-6-8-30(9-7-29)21-5-4-17(13-26-21)22(31)28-20-11-18-10-15(2-3-16(18)12-25-20)19-14-27-23(24)32-19;24-23-27-14-19(31-23)15-4-5-17-13-26-20(11-18(17)10-15)28-22(30)16-6-7-25-21(12-16)29-8-2-1-3-9-29;1-29(2)8-7-25-19-10-15(5-6-24-19)21(30)28-20-11-17-9-14(3-4-16(17)12-26-20)18-13-27-22(23)31-18;1-13-11-28(12-13)20-8-15(4-5-24-20)21(29)27-19-7-17-6-14(2-3-16(17)9-25-19)18-10-26-22(23)30-18;23-22-26-13-18(30-22)14-3-4-16-12-25-19(10-17(16)9-14)27-21(29)15-5-6-24-20(11-15)28-7-1-2-8-28/h3-5,8,11-15,20H,6-7,9-10H2,1-2H3,(H2,26,29)(H,28,30,33);2-4,7,10-15H,5-6,8-9H2,1H3,(H2,25,28)(H,27,29,31);2-5,7,10-14H,6,8-9H2,1H3,(H2,25,28)(H,27,29,31);3-11,18H,12-13H2,1-2H3,(H2,24,27)(H,26,28,31);2-5,10-14H,6-9H2,1H3,(H2,24,27)(H,25,28,31);4-7,10-14H,1-3,8-9H2,(H2,24,27)(H,26,28,30);3-6,9-13H,7-8H2,1-2H3,(H2,23,27)(H,24,25)(H,26,28,30);2-10,13H,11-12H2,1H3,(H2,23,26)(H,25,27,29);3-6,9-13H,1-2,7-8H2,(H2,23,26)(H,25,27,29) |
| InChIKey | GFRWGSHVCPBHHA-UHFFFAOYSA-N |
| XLogP | 35.87 |
| TPSA | 895.02 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 67 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 284 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3948.92 |
| LogP ≤ 5 | 35.87 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 67 |