4C9
Summary
| Name: | (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile |
| Formula: | C30 H33 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 523.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile |
| OpenEye OEToolkits | 1.7.6 | 2-[(3R)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]carbonyl-4,4-dimethyl-pentanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CC(C(=O)N5CCCC(n2nc(c1c(ncnc12)N)c4ccc(Oc3ccccc3)cc4)C5)CC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H33N7O2/c1-30(2,3)16-21(17-31)29(38)36-15-7-8-22(18-36)37-28-25(27(32)33-19-34-28)26(35-37)20-11-13-24(14-12-20)39-23-9-5-4-6-10-23/h4-6,9-14,19,21-22H,7-8,15-16,18H2,1-3H3,(H2,32,33,34)/t21-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | DZSBLWYJPNCWLI-FGZHOGPDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C[C@@H](C#N)C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 |
| SMILES | CACTVS | 3.385 | CC(C)(C)C[CH](C#N)C(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)CC(C#N)C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)CC(C#N)C(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N |
