General Information of the Compound
| Compound ID |
CP0532846
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| Compound Name |
2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
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| Structure |
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| Formula |
C31H38FN9O
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| Molecular Weight |
571.705
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| Canonical SMILES |
CN1CCN(CC1)c1cc(Nc2cc(n[nH]2)C(C)(C)C)nc(Nc2ccc(CC(=O)NCc3cccc(F)c3)cc2)n1
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| InChI |
InChI=1S/C31H38FN9O/c1-31(2,3)25-18-27(39-38-25)35-26-19-28(41-14-12-40(4)13-15-41)37-30(36-26)34-24-10-8-21(9-11-24)17-29(42)33-20-22-6-5-7-23(32)16-22/h5-11,16,18-19H,12-15,17,20H2,1-4H3,(H,33,42)(H3,34,35,36,37,38,39)
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| InChIKey |
HTRJAODNHPAHDC-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