WYI
Summary
| Name: | (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate |
| Formula: | C27 H36 N10 O3 |
| Formal charge: | 0 |
| Formula weight: | 548.64 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-2-[[4-[(5-~{tert}-butyl-1-methyl-pyrazol-3-yl)amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenyl-ethyl] (2~{R})-2-(aminomethyl)morpholine-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(=O)N1CC(CN)OCC1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18-,20+/m1/s1 |
| InChIKey | InChI | 1.06 | GBYIGABHIVTTLD-QUCCMNQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCO[C@H](CN)C3)c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cn1nc(Nc2nc(N[CH](COC(=O)N3CCO[CH](CN)C3)c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H](COC(=O)N4CCO[C@@H](C4)CN)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)N4CCOC(C4)CN)c5ccccc5 |
