General Information of the Compound
| Compound ID |
CP0497283
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| Compound Name |
1-[6-Amino-9-methyl-8-(3-trifluoromethyl-phenyl)-9H-purin-2-ylethynyl]-cyclohexanol
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| Structure |
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| Formula |
C21H20F3N5O
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| Molecular Weight |
415.419
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| Canonical SMILES |
Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C21H20F3N5O/c1-29-18(13-6-5-7-14(12-13)21(22,23)24)28-16-17(25)26-15(27-19(16)29)8-11-20(30)9-3-2-4-10-20/h5-7,12,30H,2-4,9-10H2,1H3,(H2,25,26,27)
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| InChIKey |
FMTIKYIJMCQZIO-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