C107H111FN28O9 — CID 160622873
3-(benzylamino)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-2-carboxamide;3-fluoro-5-(4-methylpiperazin-1-yl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2-methoxy-5-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylbenzamide (PubChem CID 160622873) has the molecular formula C107H111FN28O9 and a molecular weight of 1952.25 g/mol. Its IUPAC name is 3-(benzylamino)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-2-carboxamide;3-fluoro-5-(4-methylpiperazin-1-yl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2-methoxy-5-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylbenzamide.
| Compound Name | 3-(benzylamino)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-2-carboxamide;3-fluoro-5-(4-methylpiperazin-1-yl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2-methoxy-5-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylbenzamide |
|---|---|
| PubChem CID | 160622873 |
| Molecular Formula | C107H111FN28O9 |
| Molecular Weight | 1952.25 g/mol |
| Exact Mass | 1950.91 |
| IUPAC Name | 3-(benzylamino)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-2-carboxamide;3-fluoro-5-(4-methylpiperazin-1-yl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2-methoxy-5-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylbenzamide |
| SMILES | CN1CCN(c2cc(F)cc(C(=O)Nc3cn[nH]c3-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2)CC1.COc1ccc(C)cc1C(=O)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1cccc(-c2ccccc2)c1.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ncccc1NCc1ccccc1 |
| InChI | InChI=1S/C28H28N8O2.C28H26N6O2.C27H31FN8O2.C24H26N6O3/c37-28(26-22(7-4-10-29-26)30-16-19-5-2-1-3-6-19)34-24-17-31-35-25(24)27-32-21-9-8-20(15-23(21)33-27)18-36-11-13-38-14-12-36;35-28(22-8-4-7-21(16-22)20-5-2-1-3-6-20)32-25-17-29-33-26(25)27-30-23-10-9-19(15-24(23)31-27)18-34-11-13-36-14-12-34;1-34-4-6-36(7-5-34)21-14-19(13-20(28)15-21)27(37)32-24-16-29-33-25(24)26-30-22-3-2-18(12-23(22)31-26)17-35-8-10-38-11-9-35;1-15-3-6-21(32-2)17(11-15)24(31)28-20-13-25-29-22(20)23-26-18-5-4-16(12-19(18)27-23)14-30-7-9-33-10-8-30/h1-10,15,17,30H,11-14,16,18H2,(H,31,35)(H,32,33)(H,34,37);1-10,15-17H,11-14,18H2,(H,29,33)(H,30,31)(H,32,35);2-3,12-16H,4-11,17H2,1H3,(H,29,33)(H,30,31)(H,32,37);3-6,11-13H,7-10,14H2,1-2H3,(H,25,29)(H,26,27)(H,28,31) |
| InChIKey | RGXUFNNLOKMZPZ-UHFFFAOYSA-N |
| XLogP | 15.03 |
| TPSA | 436.35 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 145 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1952.25 |
| LogP ≤ 5 | 15.03 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 25 |