General Information of the Compound
| Compound ID |
CP0446972
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| Compound Name |
9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C18H17ClF3N5O2
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| Molecular Weight |
427.814
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| Canonical SMILES |
Cn1c2nc3N(Cc4ccc(Cl)c(c4)C(F)(F)F)CCCn3c2c(=O)n(C)c1=O
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| InChI |
InChI=1S/C18H17ClF3N5O2/c1-24-14-13(15(28)25(2)17(24)29)27-7-3-6-26(16(27)23-14)9-10-4-5-12(19)11(8-10)18(20,21)22/h4-5,8H,3,6-7,9H2,1-2H3
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| InChIKey |
STMYECDZQZYEQH-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3