General Information of the Compound
| Compound ID |
CP0526611
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| Compound Name |
2-{[2-({5-chloro-2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
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| Structure |
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| Formula |
C27H30ClFN8O2
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| Molecular Weight |
553.042
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| Canonical SMILES |
COc1cc(N2CCN(CC2)C(C)C)c(Cl)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
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| InChI |
InChI=1S/C27H30ClFN8O2/c1-15(2)36-9-11-37(12-10-36)21-14-22(39-3)20(13-17(21)28)33-27-34-25-16(7-8-31-25)26(35-27)32-19-6-4-5-18(29)23(19)24(30)38/h4-8,13-15H,9-12H2,1-3H3,(H2,30,38)(H3,31,32,33,34,35)
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| InChIKey |
GLXJTUVVWPVQBP-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