J2L
Summary
| Name: | (4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine |
| Formula: | C18 H25 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 403.502 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine |
| OpenEye OEToolkits | 2.0.7 | 2,3-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-methylsulfonyl-imidazo[1,2-b]pyridazine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1nc(nc1CCc1cc(c2nc(C)c(C)n2n1)S(C)(=O)=O)N1CCCC1 |
| InChI | InChI | 1.03 | InChI=1S/C18H25N7O2S/c1-12-13(2)25-17(19-12)15(28(4,26)27)11-14(21-25)7-8-16-20-18(22-23(16)3)24-9-5-6-10-24/h11H,5-10H2,1-4H3 |
| InChIKey | InChI | 1.03 | WXWZEOMYBKHZCL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1CCc2cc(c3nc(C)c(C)n3n2)[S](C)(=O)=O)N4CCCC4 |
| SMILES | CACTVS | 3.385 | Cn1nc(nc1CCc2cc(c3nc(C)c(C)n3n2)[S](C)(=O)=O)N4CCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)S(=O)(=O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)S(=O)(=O)C)C |
