C88H95ClN28O9S2 — CID 161008704
1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone (PubChem CID 161008704) has the molecular formula C88H95ClN28O9S2 and a molecular weight of 1788.50 g/mol. Its IUPAC name is 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone.
| Compound Name | 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone |
|---|---|
| PubChem CID | 161008704 |
| Molecular Formula | C88H95ClN28O9S2 |
| Molecular Weight | 1788.50 g/mol |
| Exact Mass | 1786.70 |
| IUPAC Name | 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-1H-pyridine-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-piperidin-4-ylethanone |
| SMILES | CSc1ncc(Cl)c(C(=O)Cc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1.Cc1cc(C)c(C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(=O)[nH]1.O=C(Cc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)C1CCNCC1.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1cn2ccsc2n1 |
| InChI | InChI=1S/C23H25N7O3.C22H22ClN7O2S.C22H28N6O2.C21H20N8O2S/c1-13-9-14(2)25-22(31)19(13)23(32)28-18-11-24-29-20(18)21-26-16-4-3-15(10-17(16)27-21)12-30-5-7-33-8-6-30;1-33-22-24-11-15(23)20(28-22)18(31)9-14-10-25-29-19(14)21-26-16-3-2-13(8-17(16)27-21)12-30-4-6-32-7-5-30;29-20(16-3-5-23-6-4-16)12-17-13-24-27-21(17)22-25-18-2-1-15(11-19(18)26-22)14-28-7-9-30-10-8-28;30-20(17-12-29-5-8-32-21(29)26-17)25-16-10-22-27-18(16)19-23-14-2-1-13(9-15(14)24-19)11-28-3-6-31-7-4-28/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,29)(H,25,31)(H,26,27)(H,28,32);2-3,8,10-11H,4-7,9,12H2,1H3,(H,25,29)(H,26,27);1-2,11,13,16,23H,3-10,12,14H2,(H,24,27)(H,25,26);1-2,5,8-10,12H,3-4,6-7,11H2,(H,22,27)(H,23,24)(H,25,30) |
| InChIKey | TWVQVUPIQQZRNQ-UHFFFAOYSA-N |
| XLogP | 10.36 |
| TPSA | 459.63 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 128 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1788.50 |
| LogP ≤ 5 | 10.36 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 28 |