C93H92N26O12S — CID 158098840
2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea (PubChem CID 158098840) has the molecular formula C93H92N26O12S and a molecular weight of 1798.00 g/mol. Its IUPAC name is 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea.
| Compound Name | 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea |
|---|---|
| PubChem CID | 158098840 |
| Molecular Formula | C93H92N26O12S |
| Molecular Weight | 1798.00 g/mol |
| Exact Mass | 1796.71 |
| IUPAC Name | 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea |
| SMILES | CCNC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(CS(C)(=O)=O)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccc(C(=O)N4CCN(C)CC4)cn3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1 |
| InChI | InChI=1S/C27H29N7O4.C22H21N7O2.C22H22N6O3S.C22H20N6O3/c1-4-38-27(37)31-26-29-22-14-19(17-7-8-33(3)23(35)15-17)13-20(24(22)30-26)21-6-5-18(16-28-21)25(36)34-11-9-32(2)10-12-34;1-3-25-22(31)29-21-27-18-11-15(14-5-4-7-24-12-14)9-16(19(18)28-21)17-10-13(6-8-26-17)20(30)23-2;1-3-24-22(29)28-21-26-19-11-16(15-5-4-7-23-12-15)10-17(20(19)27-21)18-9-14(6-8-25-18)13-32(2,30)31;1-3-31-22(30)28-21-26-18-11-15(14-5-4-7-24-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)23-2/h5-8,13-16H,4,9-12H2,1-3H3,(H2,29,30,31,37);4-12H,3H2,1-2H3,(H,23,30)(H3,25,27,28,29,31);4-12H,3,13H2,1-2H3,(H3,24,26,27,28,29);4-12H,3H2,1-2H3,(H,23,29)(H2,26,27,28,30) |
| InChIKey | FOZUUZSHCXDUCX-UHFFFAOYSA-N |
| XLogP | 13.12 |
| TPSA | 501.76 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 132 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1798.00 |
| LogP ≤ 5 | 13.12 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 25 |