C98H116Cl4N28O6 — CID 160903049
4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-(4-methyl-6-piperidin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 160903049) has the molecular formula C98H116Cl4N28O6 and a molecular weight of 1924.01 g/mol. Its IUPAC name is 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-(4-methyl-6-piperidin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
| Compound Name | 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-(4-methyl-6-piperidin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one |
|---|---|
| PubChem CID | 160903049 |
| Molecular Formula | C98H116Cl4N28O6 |
| Molecular Weight | 1924.01 g/mol |
| Exact Mass | 1920.84 |
| IUPAC Name | 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-(4-methyl-6-piperidin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one |
| SMILES | COCCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1.Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(CCO)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.Cc1cc(C2CCNCC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12 |
| InChI | InChI=1S/C26H32ClN7O2.C25H30ClN7O2.C24H28ClN7O.C23H26ClN7O/c1-17-13-19(18-4-8-33(9-5-18)11-12-36-2)14-22-24(17)32-25(31-22)23-21(3-6-29-26(23)35)28-7-10-34-16-20(27)15-30-34;1-16-12-18(17-3-7-32(8-4-17)10-11-34)13-21-23(16)31-24(30-21)22-20(2-5-28-25(22)35)27-6-9-33-15-19(26)14-29-33;1-15-11-17(16-4-8-31(2)9-5-16)12-20-22(15)30-23(29-20)21-19(3-6-27-24(21)33)26-7-10-32-14-18(25)13-28-32;1-14-10-16(15-2-5-25-6-3-15)11-19-21(14)30-22(29-19)20-18(4-7-27-23(20)32)26-8-9-31-13-17(24)12-28-31/h3,6,13-16,18H,4-5,7-12H2,1-2H3,(H,31,32)(H2,28,29,35);2,5,12-15,17,34H,3-4,6-11H2,1H3,(H,30,31)(H2,27,28,35);3,6,11-14,16H,4-5,7-10H2,1-2H3,(H,29,30)(H2,26,27,33);4,7,10-13,15,25H,2-3,5-6,8-9H2,1H3,(H,29,30)(H2,26,27,32) |
| InChIKey | SPTPCFHNOADHDQ-UHFFFAOYSA-N |
| XLogP | 15.03 |
| TPSA | 416.77 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1924.01 |
| LogP ≤ 5 | 15.03 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 26 |