General Information of the Compound
| Compound ID |
CP0544069
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| Compound Name |
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile
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| Formula |
C26H16F3N5O
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| Molecular Weight |
471.442
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| Canonical SMILES |
OC(c1ccnc(Nc2ccc(cc2)C#N)n1)c1ccc(cc1C(F)(F)F)-c1ccc(cc1)C#N
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| InChI |
InChI=1S/C26H16F3N5O/c27-26(28,29)22-13-19(18-5-1-16(14-30)2-6-18)7-10-21(22)24(35)23-11-12-32-25(34-23)33-20-8-3-17(15-31)4-9-20/h1-13,24,35H,(H,32,33,34)
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| InChIKey |
YGDJSUJAJDJUHW-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