General Information of the Compound
| Compound ID |
CP0514391
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| Compound Name |
8-(1-(3-chloro-2-fluoro-5-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C22H21ClF4N6O2
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| Molecular Weight |
512.895
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(Cc2cc(cc(Cl)c2F)C(F)(F)F)c1
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| InChI |
InChI=1S/C22H21ClF4N6O2/c1-3-5-32-19-17(20(34)33(6-4-2)21(32)35)29-18(30-19)13-9-28-31(11-13)10-12-7-14(22(25,26)27)8-15(23)16(12)24/h7-9,11H,3-6,10H2,1-2H3,(H,29,30)
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| InChIKey |
FBZHSZUSCLUMHI-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