General Information of the Compound
| Compound ID |
CP0500333
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| Compound Name |
N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
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| Formula |
C28H21ClFN5O2
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| Molecular Weight |
513.96
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| Canonical SMILES |
Fc1cccc(COc2ccc(Nc3ncnc4[nH]cc(-c5cccc(NC(=O)C=C)c5)c34)cc2Cl)c1
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| InChI |
InChI=1S/C28H21ClFN5O2/c1-2-25(36)34-20-8-4-6-18(12-20)22-14-31-27-26(22)28(33-16-32-27)35-21-9-10-24(23(29)13-21)37-15-17-5-3-7-19(30)11-17/h2-14,16H,1,15H2,(H,34,36)(H2,31,32,33,35)
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| InChIKey |
MDNGPBPCFVWBAL-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