C85H88N28O11 — CID 160959599
1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 160959599) has the molecular formula C85H88N28O11 and a molecular weight of 1677.82 g/mol. Its IUPAC name is 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
| Compound Name | 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea |
|---|---|
| PubChem CID | 160959599 |
| Molecular Formula | C85H88N28O11 |
| Molecular Weight | 1677.82 g/mol |
| Exact Mass | 1676.72 |
| IUPAC Name | 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea |
| SMILES | CCNC(=O)Nc1nc2c(-n3cc(C(=O)O)cn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cc(C(=O)OCC)cn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc(C)n(C4CC4)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CC(C)(C)OC)c(=O)c3)cc2[nH]1 |
| InChI | InChI=1S/C23H27N7O3.C22H23N7O2.C21H21N7O3.C19H17N7O3/c1-5-24-22(32)28-21-26-17-11-16(12-18(20(17)27-21)30-9-6-8-25-30)15-7-10-29(19(31)13-15)14-23(2,3)33-4;1-3-23-22(31)27-21-25-17-10-15(11-18(20(17)26-21)28-8-4-7-24-28)14-9-13(2)29(16-5-6-16)19(30)12-14;1-3-23-21(30)27-20-25-16-8-14(13-6-5-7-22-10-13)9-17(18(16)26-20)28-12-15(11-24-28)19(29)31-4-2;1-2-21-19(29)25-18-23-14-6-12(11-4-3-5-20-8-11)7-15(16(14)24-18)26-10-13(9-22-26)17(27)28/h6-13H,5,14H2,1-4H3,(H3,24,26,27,28,32);4,7-12,16H,3,5-6H2,1-2H3,(H3,23,25,26,27,31);5-12H,3-4H2,1-2H3,(H3,23,25,26,27,30);3-10H,2H2,1H3,(H,27,28)(H3,21,23,24,25,29) |
| InChIKey | SWVMUXMNZNGQOE-UHFFFAOYSA-N |
| XLogP | 12.28 |
| TPSA | 493.13 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 124 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1677.82 |
| LogP ≤ 5 | 12.28 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 26 |