A1AAC
Summary
| Name: | Tucatinib |
| Synonyms: | N~6~-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N~4~-(3-methyl-4-{[(4R)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]oxy}phenyl)quinazoline-4,6-diamine Tukysa; ONT-380; ARRY-380 |
| Formula: | C26 H24 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 480.521 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~6~-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N~4~-(3-methyl-4-{[(4R)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]oxy}phenyl)quinazoline-4,6-diamine |
| OpenEye OEToolkits | 2.0.7 | ~{N}6-(4,4-dimethyl-5~{H}-1,3-oxazol-2-yl)-~{N}4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(C)N=C(Nc2cc3c(Nc4cc(C)c(Oc5cc6ncnn6cc5)cc4)ncnc3cc2)OC1 |
| InChI | InChI | 1.06 | InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31) |
| InChIKey | InChI | 1.06 | SDEAXTCZPQIFQM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc5ccn6ncnc6c5 |
| SMILES | CACTVS | 3.385 | Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc5ccn6ncnc6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1Oc2ccn3c(c2)ncn3)Nc4c5cc(ccc5ncn4)NC6=NC(CO6)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1Oc2ccn3c(c2)ncn3)Nc4c5cc(ccc5ncn4)NC6=NC(CO6)(C)C |
