4YM
Summary
| Name: | ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate |
| Formula: | C21 H22 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 406.438 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ethyl 4-[(2~{R})-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1~{H}-pyrazolo[3,4-b]pyridine-5-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | XEAFNJRJCDEJPR-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[C@H](CN)C4 |
| SMILES | CACTVS | 3.385 | CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[CH](CN)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1cnc2c(c1N3CCO[C@@H](C3)CN)c(n[nH]2)c4cccc(c4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)c(n[nH]2)c4cccc(c4)C#N |
