General Information of the Compound
| Compound ID |
CP0454807
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| Compound Name |
3-ethyl-8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C22H21FN6O2
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| Molecular Weight |
420.448
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| Canonical SMILES |
CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(CC#Cc2cccc(F)c2)c1
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| InChI |
InChI=1S/C22H21FN6O2/c1-3-10-29-21(30)18-20(28(4-2)22(29)31)26-19(25-18)16-13-24-27(14-16)11-6-8-15-7-5-9-17(23)12-15/h5,7,9,12-14H,3-4,10-11H2,1-2H3,(H,25,26)
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| InChIKey |
IAFJJWGGCXRXTJ-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