A1CSA
Summary
| Name: | (2E)-1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}but-2-en-1-one |
| Formula: | C26 H26 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 454.524 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2E)-1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}but-2-en-1-one |
| OpenEye OEToolkits | 3.1.0.0 | (~{E})-1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | C\C=C\C(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C26H26N6O2/c1-2-7-22(33)31-15-6-8-19(16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-11-13-21(14-12-18)34-20-9-4-3-5-10-20/h2-5,7,9-14,17,19H,6,8,15-16H2,1H3,(H2,27,28,29)/b7-2+/t19-/m1/s1 |
| InChIKey | InChI | 1.06 | KOMVUMRPJMRZLN-DBKQCEECSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C/C=C/C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 |
| SMILES | CACTVS | 3.385 | CC=CC(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C/C=C/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N |
