A1H14
Summary
| Name: | Ibrutinib (unbound form) |
| Synonyms: | 1-[(3S)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
| Formula: | C25 H24 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 440.497 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(3~{S})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | XYFPWWZEPKGCCK-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@H]5CCCN(C5)C(=O)C=C |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CC(=O)N1CCC[C@@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N |
