General Information of the Compound
| Compound ID |
CP0437148
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| Compound Name |
3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione
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| Structure |
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| Formula |
C23H21F3N6O3
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| Molecular Weight |
486.454
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| Canonical SMILES |
CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(CC#Cc2ccc(OC(F)(F)F)cc2)c1
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| InChI |
InChI=1S/C23H21F3N6O3/c1-3-11-32-21(33)18-20(31(4-2)22(32)34)29-19(28-18)16-13-27-30(14-16)12-5-6-15-7-9-17(10-8-15)35-23(24,25)26/h7-10,13-14H,3-4,11-12H2,1-2H3,(H,28,29)
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| InChIKey |
JCXQLVRUQRPYFN-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