K1E
Summary
| Name: | methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate |
| Formula: | C25 H32 N10 O2 |
| Formal charge: | 0 |
| Formula weight: | 504.587 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20- |
| InChIKey | InChI | 1.03 | RPGMSHCJIWHISY-IRJFHVNHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc5ccc(CC#N)nc35 |
| SMILES | CACTVS | 3.385 | COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(Nc4cnn(C)c4)nc5ccc(CC#N)nc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)Nc2nc3ccc(nc3c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)CC#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)Nc2nc3ccc(nc3c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)CC#N |
