General Information of the Compound
| Compound ID |
CP0389562
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| Compound Name |
[3-[[2-[3-(difluoromethyl)-2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methanol
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| Structure |
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| Formula |
C25H27F3N6O
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| Molecular Weight |
484.526
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| Canonical SMILES |
CN1C[C@@H]2C[C@H]1CN2c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)c(F)c(c1)C(F)F
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| InChI |
InChI=1S/C25H27F3N6O/c1-14-10-29-25(32-24(14)30-16-5-3-4-15(6-16)13-35)31-21-9-17(8-20(22(21)26)23(27)28)34-12-18-7-19(34)11-33(18)2/h3-6,8-10,18-19,23,35H,7,11-13H2,1-2H3,(H2,29,30,31,32)/t18-,19-/m0/s1
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| InChIKey |
MRFACZIHKBDRKA-OALUTQOASA-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