General Information of the Compound
| Compound ID |
CP0534799
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| Compound Name |
N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-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 |
C24H33FN10O2
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| Molecular Weight |
512.594
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| Canonical SMILES |
COc1nn(cc1Nc1nc(nc2n(cnc12)C(C)C)N1C[C@@H](F)[C@@H](C1)NC(=O)C=C)C1CCN(C)C1
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| InChI |
InChI=1S/C24H33FN10O2/c1-6-19(36)27-17-11-33(10-16(17)25)24-29-21(20-22(30-24)34(13-26-20)14(2)3)28-18-12-35(31-23(18)37-5)15-7-8-32(4)9-15/h6,12-17H,1,7-11H2,2-5H3,(H,27,36)(H,28,29,30)/t15?,16-,17-/m1/s1
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| InChIKey |
BSFRRHNDBNCWNZ-YJEKIOLLSA-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