General Information of the Compound
| Compound ID |
CP0109574
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| Compound Name |
2-{5-Chloro-2-[9-(2-pyrrolidin-1-yl-ethyl)-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 |
C27H31ClFN7O2
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| Molecular Weight |
540.043
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| Canonical SMILES |
CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3N(CCN4CCCC4)CCCOc3c2)ncc1Cl
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| InChI |
InChI=1S/C27H31ClFN7O2/c1-30-26(37)19-6-4-7-21(29)24(19)33-25-20(28)17-31-27(34-25)32-18-8-9-22-23(16-18)38-15-5-12-36(22)14-13-35-10-2-3-11-35/h4,6-9,16-17H,2-3,5,10-15H2,1H3,(H,30,37)(H2,31,32,33,34)
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| InChIKey |
LZTCIQQQJPOCLA-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