C114H98N22O3S5 — CID 157119405
3-(1-benzothiophen-2-yl)-N-(3-methoxy-4,5-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(3-methoxy-4-methylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-2-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 157119405) has the molecular formula C114H98N22O3S5 and a molecular weight of 1984.52 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-(3-methoxy-4,5-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(3-methoxy-4-methylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-2-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-amine.
| Compound Name | 3-(1-benzothiophen-2-yl)-N-(3-methoxy-4,5-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(3-methoxy-4-methylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-2-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-amine |
|---|---|
| PubChem CID | 157119405 |
| Molecular Formula | C114H98N22O3S5 |
| Molecular Weight | 1984.52 g/mol |
| Exact Mass | 1982.68 |
| IUPAC Name | 3-(1-benzothiophen-2-yl)-N-(3-methoxy-4,5-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(3-methoxy-4-methylphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-2-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine;3-(1-benzothiophen-2-yl)-N-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-amine |
| SMILES | COc1cc(Nc2ccc3nc(C)c(-c4cc5ccccc5s4)n3n2)ccc1C.COc1cc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc(C)c1C.COc1cccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)c1.Cc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1.Cc1nc2ccc(Nc3cccc(N4CCN(C)CC4)c3)nn2c1-c1cc2ccccc2s1 |
| InChI | InChI=1S/C26H26N6S.2C23H20N4OS.C21H16N4OS.C21H16N4S/c1-18-26(23-16-19-6-3-4-9-22(19)33-23)32-25(27-18)11-10-24(29-32)28-20-7-5-8-21(17-20)31-14-12-30(2)13-15-31;1-14-10-17(12-19(28-3)15(14)2)25-22-8-9-23-24-13-18(27(23)26-22)21-11-16-6-4-5-7-20(16)29-21;1-14-8-9-17(13-18(14)28-3)25-21-10-11-22-24-15(2)23(27(22)26-21)20-12-16-6-4-5-7-19(16)29-20;1-26-16-7-4-6-15(12-16)23-20-9-10-21-22-13-17(25(21)24-20)19-11-14-5-2-3-8-18(14)27-19;1-14-6-8-16(9-7-14)23-20-10-11-21-22-13-17(25(21)24-20)19-12-15-4-2-3-5-18(15)26-19/h3-11,16-17H,12-15H2,1-2H3,(H,28,29);2*4-13H,1-3H3,(H,25,26);2-13H,1H3,(H,23,24);2-13H,1H3,(H,23,24) |
| InChIKey | AHUFTVHCXWKLKQ-UHFFFAOYSA-N |
| XLogP | 28.40 |
| TPSA | 245.27 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 144 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1984.52 |
| LogP ≤ 5 | 28.40 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 30 |