General Information of the Compound
| Compound ID |
CP0514726
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| Compound Name |
7-(2,6-difluorobenzyl)-2-(ethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
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| Structure |
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| Formula |
C21H19F2N5O2
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| Molecular Weight |
411.412
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| Canonical SMILES |
CCNc1ncc2n(Cc3c(F)cccc3F)c(=O)n(-c3cccc(OC)c3)c2n1
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| InChI |
InChI=1S/C21H19F2N5O2/c1-3-24-20-25-11-18-19(26-20)28(13-6-4-7-14(10-13)30-2)21(29)27(18)12-15-16(22)8-5-9-17(15)23/h4-11H,3,12H2,1-2H3,(H,24,25,26)
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| InChIKey |
GBWIHBQNJASNMP-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