General Information of the Compound
| Compound ID |
CP0117916
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| Compound Name |
4-[2-(2-methoxyanilino)pyrimidin-4-yl]-2-propan-2-ylbenzoic acid
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| Structure |
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| Formula |
C21H21N3O3
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| Molecular Weight |
363.417
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| Canonical SMILES |
COc1ccccc1Nc1nccc(n1)-c1ccc(C(O)=O)c(c1)C(C)C
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| InChI |
InChI=1S/C21H21N3O3/c1-13(2)16-12-14(8-9-15(16)20(25)26)17-10-11-22-21(23-17)24-18-6-4-5-7-19(18)27-3/h4-13H,1-3H3,(H,25,26)(H,22,23,24)
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| InChIKey |
QVCONQKKVPRFOU-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