General Information of the Compound
| Compound ID |
CP0373146
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| Compound Name |
1-(cyclopropylmethyl)-3-methyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
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| Structure |
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| Formula |
C21H19F3N6O2
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| Molecular Weight |
444.417
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| Canonical SMILES |
Cn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1
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| InChI |
InChI=1S/C21H19F3N6O2/c1-28-18-16(19(31)30(20(28)32)10-12-5-6-12)26-17(27-18)14-8-25-29(11-14)9-13-3-2-4-15(7-13)21(22,23)24/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,26,27)
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| InChIKey |
NUMOUMWZKQANSP-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
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3