EX0
Summary
| Name: | 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine |
| Formula: | C26 H29 F N8 O |
| Formal charge: | 0 |
| Formula weight: | 488.56 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H29FN8O/c1-3-36-26-31-23(28)22-25(32-26)35(24(30-22)18-8-19(27)11-29-10-18)13-17-6-4-16(5-7-17)12-34-15-20-9-21(34)14-33(20)2/h4-8,10-11,20-21H,3,9,12-15H2,1-2H3,(H2,28,31,32)/t20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | NHZSWKDFGUWVJJ-SFTDATJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1)c6cncc(F)c6 |
| SMILES | CACTVS | 3.385 | CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5C[C@@H]6C[C@H]5CN6C)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5CC6CC5CN6C)N |
