U4N
Summary
| Name: | 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide |
| Formula: | C26 H25 F3 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 558.575 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H25F3N6O3S/c27-26(28,29)16-39(36,37)35-22-9-10-23(19-7-2-1-6-18(19)22)38-24-20(8-4-13-31-24)21-11-14-32-25(34-21)33-17-5-3-12-30-15-17/h1-2,4,6-11,13-14,17,30,35H,3,5,12,15-16H2,(H,32,33,34)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | LVBYPSVRFGNRPW-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[C@H]4CCCNC4)n3)c5ccccc15 |
| SMILES | CACTVS | 3.385 | FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[CH]4CCCNC4)n3)c5ccccc15 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)NS(=O)(=O)CC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)NS(=O)(=O)CC(F)(F)F |
