General Information of the Compound
| Compound ID |
CP0542591
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| Compound Name |
1-[5-Nitro-6-(4-[1,2,4]triazol-1-yl-phenylamino)-pyrimidin-4-yl]-piperidine-4-carboxylic acid ethyl ester
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| Structure |
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| Formula |
C20H22N8O4
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| Molecular Weight |
438.448
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| Canonical SMILES |
CCOC(=O)C1CCN(CC1)c1ncnc(Nc2ccc(cc2)-n2cncn2)c1[N+]([O-])=O
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| InChI |
InChI=1S/C20H22N8O4/c1-2-32-20(29)14-7-9-26(10-8-14)19-17(28(30)31)18(22-12-23-19)25-15-3-5-16(6-4-15)27-13-21-11-24-27/h3-6,11-14H,2,7-10H2,1H3,(H,22,23,25)
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| InChIKey |
DZBNWHGYBOGICD-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