General Information of the Compound
| Compound ID |
CP0522422
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| Compound Name |
7-(2,6-difluorobenzyl)-2-(isopropylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
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| Structure |
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| Formula |
C22H21F2N5O2
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| Molecular Weight |
425.439
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| Canonical SMILES |
COc1cccc(c1)-n1c2nc(NC(C)C)ncc2n(Cc2c(F)cccc2F)c1=O
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| InChI |
InChI=1S/C22H21F2N5O2/c1-13(2)26-21-25-11-19-20(27-21)29(14-6-4-7-15(10-14)31-3)22(30)28(19)12-16-17(23)8-5-9-18(16)24/h4-11,13H,12H2,1-3H3,(H,25,26,27)
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| InChIKey |
NKRRZFOQPKVEPI-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