General Information of the Compound
| Compound ID |
CP0055722
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| Compound Name |
2-[5-Chloro-2-(6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-3-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide
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| Structure |
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| Formula |
C21H20ClFN6O2
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| Molecular Weight |
442.882
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| Canonical SMILES |
CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3NCCCOc3c2)ncc1Cl
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| InChI |
InChI=1S/C21H20ClFN6O2/c1-24-20(30)13-4-2-5-15(23)18(13)28-19-14(22)11-26-21(29-19)27-12-6-7-16-17(10-12)31-9-3-8-25-16/h2,4-7,10-11,25H,3,8-9H2,1H3,(H,24,30)(H2,26,27,28,29)
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| InChIKey |
BMHPQMHATYLSKA-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