C88H80N26O9 — CID 159398204
1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate (PubChem CID 159398204) has the molecular formula C88H80N26O9 and a molecular weight of 1645.78 g/mol. Its IUPAC name is 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate.
| Compound Name | 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate |
|---|---|
| PubChem CID | 159398204 |
| Molecular Formula | C88H80N26O9 |
| Molecular Weight | 1645.78 g/mol |
| Exact Mass | 1644.66 |
| IUPAC Name | 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate |
| SMILES | CCNC(=O)Nc1nc2c(-c3cc(C#N)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C(=O)O)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C(=O)OC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCCC4=O)cc3)cc2[nH]1 |
| InChI | InChI=1S/C24H25N7O2.C22H20N6O3.C21H17N7O.C21H18N6O3/c1-2-25-24(33)29-23-27-19-13-18(14-20(22(19)28-23)31-12-4-10-26-31)17-8-6-16(7-9-17)15-30-11-3-5-21(30)32;1-3-24-22(30)28-21-26-18-11-15(14-5-4-7-23-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)31-2;1-2-24-21(29)28-20-26-18-10-15(14-4-3-6-23-12-14)9-16(19(18)27-20)17-8-13(11-22)5-7-25-17;1-2-23-21(30)27-20-25-17-10-14(13-4-3-6-22-11-13)8-15(18(17)26-20)16-9-12(19(28)29)5-7-24-16/h4,6-10,12-14H,2-3,5,11,15H2,1H3,(H3,25,27,28,29,33);4-12H,3H2,1-2H3,(H3,24,26,27,28,30);3-10,12H,2H2,1H3,(H3,24,26,27,28,29);3-11H,2H2,1H3,(H,28,29)(H3,23,25,26,27,30) |
| InChIKey | LMZRUXUJTUWSFI-UHFFFAOYSA-N |
| XLogP | 14.52 |
| TPSA | 482.10 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 123 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1645.78 |
| LogP ≤ 5 | 14.52 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 21 |