General Information of the Compound
| Compound ID |
CP0008702
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| Compound Name |
(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
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| Structure |
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| Formula |
C21H24F2N8O
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| Molecular Weight |
442.474
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| Canonical SMILES |
CCn1c(nc2c(N[C@H]3CCN(C3)C(=O)C3CC(F)(F)C3)ncnc12)-c1cnc(C)nc1
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| InChI |
InChI=1S/C21H24F2N8O/c1-3-31-18(14-8-24-12(2)25-9-14)29-16-17(26-11-27-19(16)31)28-15-4-5-30(10-15)20(32)13-6-21(22,23)7-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,26,27,28)/t15-/m0/s1
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| InChIKey |
ZLAVCMBWGOQWRF-HNNXBMFYSA-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