General Information of the Compound
| Compound ID |
CP0412862
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| Compound Name |
N-[4-(1,3-benzodioxol-5-yl)-5-cyano-6-phenylpyrimidin-2-yl]butanamide
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| Structure |
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| Formula |
C22H18N4O3
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| Molecular Weight |
386.411
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| Canonical SMILES |
CCCC(=O)Nc1nc(-c2ccccc2)c(C#N)c(n1)-c1ccc2OCOc2c1
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| InChI |
InChI=1S/C22H18N4O3/c1-2-6-19(27)24-22-25-20(14-7-4-3-5-8-14)16(12-23)21(26-22)15-9-10-17-18(11-15)29-13-28-17/h3-5,7-11H,2,6,13H2,1H3,(H,24,25,26,27)
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| InChIKey |
PKPBGJLBUYCAGN-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