General Information of the Compound
| Compound ID |
CP0223817
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| Compound Name |
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
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| Structure |
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| Formula |
C25H26ClN7O2
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| Molecular Weight |
491.983
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| Canonical SMILES |
COc1cc(Nc2ncc(Cl)c(n2)-c2cccc(c2)C(=O)NCC#N)ccc1N1CCN(C)CC1
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| InChI |
InChI=1S/C25H26ClN7O2/c1-32-10-12-33(13-11-32)21-7-6-19(15-22(21)35-2)30-25-29-16-20(26)23(31-25)17-4-3-5-18(14-17)24(34)28-9-8-27/h3-7,14-16H,9-13H2,1-2H3,(H,28,34)(H,29,30,31)
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| InChIKey |
WTANZLLBRSOYBE-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