General Information of the Compound
| Compound ID |
CP0406603
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| Compound Name |
8-[1-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C27H30F3N7O3
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| Molecular Weight |
557.577
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CCC2CN(C(=O)C2)c2cccc(c2)C(F)(F)F)c1
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| InChI |
InChI=1S/C27H30F3N7O3/c1-3-9-35-24-22(25(39)36(10-4-2)26(35)40)32-23(33-24)18-14-31-34(16-18)11-8-17-12-21(38)37(15-17)20-7-5-6-19(13-20)27(28,29)30/h5-7,13-14,16-17H,3-4,8-12,15H2,1-2H3,(H,32,33)
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| InChIKey |
KGKIZZFCCVZQTB-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