A1AZD
Summary
| Name: | tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate |
| Formula: | C29 H32 F N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 581.658 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[2-[2-[2-[4-[[4-(2-azanyl-2-oxidanylidene-ethyl)-2-fluoranyl-phenyl]amino]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)OC(=O)NCCOCCOc1ccccc1c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12 |
| InChI | InChI | 1.06 | InChI=1S/C29H32FN5O5S/c1-29(2,3)40-28(37)32-11-12-38-13-14-39-23-7-5-4-6-19(23)25-26-20(10-15-41-26)27(35-34-25)33-22-9-8-18(16-21(22)30)17-24(31)36/h4-10,15-16H,11-14,17H2,1-3H3,(H2,31,36)(H,32,37)(H,33,35) |
| InChIKey | InChI | 1.06 | NFCHONNVHGPRMI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c4ccsc24 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c4ccsc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2c3c(ccs3)c(nn2)Nc4ccc(cc4F)CC(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2c3c(ccs3)c(nn2)Nc4ccc(cc4F)CC(=O)N |
