A1EK0
Summary
| Name: | Tirabrutinib |
| Synonyms: | Btk Kinase inhibitor |
| Formula: | C25 H22 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 454.481 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-azanyl-9-[(3~{R})-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 |
| InChIKey | InChI | 1.06 | SEJLPXCPMNSRAM-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC#CC(=O)N1CC[C@H](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 |
| SMILES | CACTVS | 3.385 | CC#CC(=O)N1CC[CH](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC#CC(=O)N1CC[C@H](C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC#CC(=O)N1CCC(C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5 |
