General Information of the Compound
| Compound ID |
CP0389561
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| Compound Name |
[3-[[2-[3-(difluoromethyl)-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 |
C25H28F2N6O
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| Molecular Weight |
466.536
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| Canonical SMILES |
CN1C[C@@H]2C[C@H]1CN2c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)cc(c1)C(F)F
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| InChI |
InChI=1S/C25H28F2N6O/c1-15-11-28-25(31-24(15)29-18-5-3-4-16(6-18)14-34)30-19-7-17(23(26)27)8-20(9-19)33-13-21-10-22(33)12-32(21)2/h3-9,11,21-23,34H,10,12-14H2,1-2H3,(H2,28,29,30,31)/t21-,22-/m0/s1
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| InChIKey |
YEIUDINBUZEVJW-VXKWHMMOSA-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