R1L
Summary
| Name: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile |
| Synonyms: | Rilzabrutinib |
| Formula: | C36 H40 F N9 O3 |
| Formal charge: | 0 |
| Formula weight: | 665.76 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile |
| OpenEye OEToolkits | 2.0.7 | (~{E})-2-[(3~{R})-3-[4-azanyl-3-(2-fluoranyl-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]carbonyl-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F |
| InChI | InChI | 1.03 | InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 |
| InChIKey | InChI | 1.03 | LCFFREMLXLZNHE-GBOLQPHISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(\C=C(C#N)\C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7 |
| SMILES | CACTVS | 3.385 | CC(C)(C=C(C#N)C(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(/C=C(\C#N)/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C=C(C#N)C(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7 |
