General Information of the Compound
| Compound ID |
CP0547029
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| Compound Name |
tert-butyl (1S,4S,5R)-5-[[4-(2-fluoro-4-methylsulfonylanilino)pyrimido[5,4-d]pyrimidin-8-yl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate
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| Structure |
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| Formula |
C25H30FN7O4S
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| Molecular Weight |
543.625
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| Canonical SMILES |
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@H]2Nc1ncnc2c(Nc3ccc(cc3F)S(C)(=O)=O)ncnc12
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| InChI |
InChI=1S/C25H30FN7O4S/c1-25(2,3)37-24(34)33-11-14-5-6-15(33)9-19(14)32-23-21-20(27-13-30-23)22(29-12-28-21)31-18-8-7-16(10-17(18)26)38(4,35)36/h7-8,10,12-15,19H,5-6,9,11H2,1-4H3,(H,27,30,32)(H,28,29,31)/t14-,15-,19+/m0/s1
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| InChIKey |
DNTFUMWXHOJAOZ-YZVOILCLSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound