C86H87N29O8 — CID 160623798
1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(1-benzyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-oxo-1-propan-2-yl-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 160623798) has the molecular formula C86H87N29O8 and a molecular weight of 1654.84 g/mol. Its IUPAC name is 1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(1-benzyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-oxo-1-propan-2-yl-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
| Compound Name | 1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(1-benzyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-oxo-1-propan-2-yl-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea |
|---|---|
| PubChem CID | 160623798 |
| Molecular Formula | C86H87N29O8 |
| Molecular Weight | 1654.84 g/mol |
| Exact Mass | 1653.73 |
| IUPAC Name | 1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(1-benzyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-oxo-1-propan-2-yl-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea |
| SMILES | CCNC(=O)Nc1nc2c(-c3cccc(OC)n3)cc(-c3cnc(N)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc(C)n(Cc4ccccc4)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(C(C)C)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1 |
| InChI | InChI=1S/C26H25N7O2.C21H23N7O2.C20H20N8O2.C19H19N7O2/c1-3-27-26(35)31-25-29-21-13-20(14-22(24(21)30-25)33-11-7-10-28-33)19-12-17(2)32(23(34)15-19)16-18-8-5-4-6-9-18;1-4-22-21(30)26-20-24-16-10-15(14-6-9-27(13(2)3)18(29)12-14)11-17(19(16)25-20)28-8-5-7-23-28;1-3-22-20(29)28-19-26-15-8-11(12-9-23-18(21)24-10-12)7-13(17(15)27-19)14-5-4-6-16(25-14)30-2;1-3-20-19(28)24-18-22-14-9-13(12-5-8-25(2)16(27)11-12)10-15(17(14)23-18)26-7-4-6-21-26/h4-15H,3,16H2,1-2H3,(H3,27,29,30,31,35);5-13H,4H2,1-3H3,(H3,22,24,25,26,30);4-10H,3H2,1-2H3,(H2,21,23,24)(H3,22,26,27,28,29);4-11H,3H2,1-2H3,(H3,20,22,23,24,28) |
| InChIKey | RHAOYPVOAVXMQV-UHFFFAOYSA-N |
| XLogP | 12.44 |
| TPSA | 472.62 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 123 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1654.84 |
| LogP ≤ 5 | 12.44 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 25 |