A1IYR
Summary
| Name: | 1-[6-[[(1~{S},3~{S})-3-[[5-[bis(fluoranyl)methoxy]pyrimidin-2-yl]amino]cyclopentyl]amino]pyridin-3-yl]pyridin-2-one |
| Formula: | C20 H20 F2 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 414.409 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[6-[[(1~{S},3~{S})-3-[[5-[bis(fluoranyl)methoxy]pyrimidin-2-yl]amino]cyclopentyl]amino]pyridin-3-yl]pyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H20F2N6O2/c21-19(22)30-16-11-24-20(25-12-16)27-14-5-4-13(9-14)26-17-7-6-15(10-23-17)28-8-2-1-3-18(28)29/h1-3,6-8,10-14,19H,4-5,9H2,(H,23,26)(H,24,25,27)/t13-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | NCHUWRLOTSAFFN-KBPBESRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)Oc1cnc(N[C@H]2CC[C@@H](C2)Nc3ccc(cn3)N4C=CC=CC4=O)nc1 |
| SMILES | CACTVS | 3.385 | FC(F)Oc1cnc(N[CH]2CC[CH](C2)Nc3ccc(cn3)N4C=CC=CC4=O)nc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1N2C=CC=CC2=O)N[C@H]3CC[C@@H](C3)Nc4ncc(cn4)OC(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1N2C=CC=CC2=O)NC3CCC(C3)Nc4ncc(cn4)OC(F)F |
