A1JFX
Summary
| Name: | 2-[1-methyl-5-[[1-[3-(pyrimidin-2-ylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-3-yl]-1~{H}-indole-6-carbonitrile |
| Formula: | C28 H26 N10 O |
| Formal charge: | 0 |
| Formula weight: | 518.572 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[1-methyl-5-[[1-[3-(pyrimidin-2-ylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-3-yl]-1~{H}-indole-6-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H26N10O/c1-37-28(35-25(36-37)24-16-19-7-6-18(17-29)14-23(19)34-24)33-21-8-12-38(13-9-21)26(39)20-4-2-5-22(15-20)32-27-30-10-3-11-31-27/h2-7,10-11,14-16,21,34H,8-9,12-13H2,1H3,(H,30,31,32)(H,33,35,36) |
| InChIKey | InChI | 1.06 | MFOILUADHAWEJH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1NC2CCN(CC2)C(=O)c3cccc(Nc4ncccn4)c3)c5[nH]c6cc(ccc6c5)C#N |
| SMILES | CACTVS | 3.385 | Cn1nc(nc1NC2CCN(CC2)C(=O)c3cccc(Nc4ncccn4)c3)c5[nH]c6cc(ccc6c5)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(nc(n1)c2cc3ccc(cc3[nH]2)C#N)NC4CCN(CC4)C(=O)c5cccc(c5)Nc6ncccn6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(nc(n1)c2cc3ccc(cc3[nH]2)C#N)NC4CCN(CC4)C(=O)c5cccc(c5)Nc6ncccn6 |
