General Information of the Compound
| Compound ID |
CP0422104
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| Compound Name |
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3,5-dimethylphenyl]benzonitrile
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| Formula |
C27H21N5O
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| Molecular Weight |
431.499
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| Canonical SMILES |
Cc1cc(cc(C)c1C(O)c1ccnc(Nc2ccc(cc2)C#N)n1)-c1ccc(cc1)C#N
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| InChI |
InChI=1S/C27H21N5O/c1-17-13-22(21-7-3-19(15-28)4-8-21)14-18(2)25(17)26(33)24-11-12-30-27(32-24)31-23-9-5-20(16-29)6-10-23/h3-14,26,33H,1-2H3,(H,30,31,32)
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| InChIKey |
XUQMYSDQQXQODI-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