General Information of the Compound
| Compound ID |
CP0464558
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| Compound Name |
8-(1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C21H20ClF3N6O2
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| Molecular Weight |
480.878
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(c1C(F)(F)F)-c1ccc(Cl)cc1
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| InChI |
InChI=1S/C21H20ClF3N6O2/c1-3-9-29-18-15(19(32)30(10-4-2)20(29)33)27-17(28-18)14-11-26-31(16(14)21(23,24)25)13-7-5-12(22)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,27,28)
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| InChIKey |
PTTUYJDMFCGZHE-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