General Information of the Compound
| Compound ID |
CP0541942
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| Compound Name |
2-(benzylamino)-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
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| Structure |
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| Formula |
C26H21F2N5O2
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| Molecular Weight |
473.483
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| Canonical SMILES |
COc1cccc(c1)-n1c2nc(NCc3ccccc3)ncc2n(Cc2c(F)cccc2F)c1=O
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| InChI |
InChI=1S/C26H21F2N5O2/c1-35-19-10-5-9-18(13-19)33-24-23(15-30-25(31-24)29-14-17-7-3-2-4-8-17)32(26(33)34)16-20-21(27)11-6-12-22(20)28/h2-13,15H,14,16H2,1H3,(H,29,30,31)
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| InChIKey |
NPLCYSYGICENHP-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