General Information of the Compound
| Compound ID |
CP0489691
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| Compound Name |
tert-butyl 4-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethylsulfanylcarbothioyl]piperazine-1-carboxylate
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| Structure |
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| Formula |
C31H36FN7O4S2
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| Molecular Weight |
653.806
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| Canonical SMILES |
CC(C)(C)OC(=O)N1CCN(CC1)C(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C31H36FN7O4S2/c1-5-26(40)34-22-7-6-8-23(19-22)35-27-25(32)20-33-28(37-27)36-21-9-11-24(12-10-21)42-17-18-45-30(44)39-15-13-38(14-16-39)29(41)43-31(2,3)4/h5-12,19-20H,1,13-18H2,2-4H3,(H,34,40)(H2,33,35,36,37)
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| InChIKey |
WFGMJDOIPMNXEU-UHFFFAOYSA-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