General Information of the Compound
| Compound ID |
CP0210831
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| Compound Name |
N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
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| Structure |
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| Formula |
C20H26FN9O2
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| Molecular Weight |
443.487
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| Canonical SMILES |
COc1nn(C)cc1Nc1nc(nc2n(cnc12)C(C)C)N1C[C@@H](F)[C@@H](C1)NC(=O)C=C
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| InChI |
InChI=1S/C20H26FN9O2/c1-6-15(31)23-13-9-29(7-12(13)21)20-25-17(24-14-8-28(4)27-19(14)32-5)16-18(26-20)30(10-22-16)11(2)3/h6,8,10-13H,1,7,9H2,2-5H3,(H,23,31)(H,24,25,26)/t12-,13-/m1/s1
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| InChIKey |
LJKPCPFZGRKCSR-CHWSQXEVSA-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
Protein ID: PT00922, Epidermal growth factor receptor
Cell-based Assay
Protein ID: PT01068, Receptor tyrosine-protein kinase erbB-3