A1A5L
Summary
| Name: | (4S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-N-{2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1H-imidazo[1,2-b]pyrazol-6-amine |
| Synonyms: | AUR-8250 |
| Formula: | C24 H32 F N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 485.554 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-N-{2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1H-imidazo[1,2-b]pyrazol-6-amine |
| OpenEye OEToolkits | 2.0.7 | 1-(1,4-dioxaspiro[4.5]decan-8-yl)-~{N}-[2-[(3~{S},4~{R})-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-imidazo[1,2-b]pyrazol-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COC1CCN(CC1F)c1nccc(n1)Nc1cc2n(cc(C)n2C2CCC3(CC2)OCCO3)n1 |
| InChI | InChI | 1.06 | InChI=1S/C24H32FN7O3/c1-16-14-31-22(32(16)17-3-7-24(8-4-17)34-11-12-35-24)13-21(29-31)27-20-5-9-26-23(28-20)30-10-6-19(33-2)18(25)15-30/h5,9,13-14,17-19H,3-4,6-8,10-12,15H2,1-2H3,(H,26,27,28,29)/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.06 | GAQRUWQPUKBNTR-RBUKOAKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1CCN(C[C@@H]1F)c2nccc(Nc3cc4n(cc(C)n4C5CCC6(CC5)OCCO6)n3)n2 |
| SMILES | CACTVS | 3.385 | CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n(cc(C)n4C5CCC6(CC5)OCCO6)n3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cn2c(n1C3CCC4(CC3)OCCO4)cc(n2)Nc5ccnc(n5)N6CC[C@H]([C@H](C6)F)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cn2c(n1C3CCC4(CC3)OCCO4)cc(n2)Nc5ccnc(n5)N6CCC(C(C6)F)OC |
