General Information of the Compound
| Compound ID |
CP0514724
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| Compound Name |
2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-(3-(trifluoromethoxy)phenyl)-7H-purin-8(9H)-one
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| Structure |
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| Formula |
C23H20F3N5O3
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| Molecular Weight |
471.439
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| Canonical SMILES |
COc1ccccc1Cn1c2cnc(NC3CC3)nc2n(-c2cccc(OC(F)(F)F)c2)c1=O
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| InChI |
InChI=1S/C23H20F3N5O3/c1-33-19-8-3-2-5-14(19)13-30-18-12-27-21(28-15-9-10-15)29-20(18)31(22(30)32)16-6-4-7-17(11-16)34-23(24,25)26/h2-8,11-12,15H,9-10,13H2,1H3,(H,27,28,29)
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| InChIKey |
OTFTWNAYKJBJDD-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