General Information of the Compound
| Compound ID |
CP0013696
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| Compound Name |
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone
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| Structure |
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| Formula |
C21H27N9O2
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| Molecular Weight |
437.508
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| Canonical SMILES |
CCn1c(nc2c(N[C@H]3CCN(C3)C(=O)N3CC(C3)OC)ncnc12)-c1cnc(C)nc1
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| InChI |
InChI=1S/C21H27N9O2/c1-4-30-19(14-7-22-13(2)23-8-14)27-17-18(24-12-25-20(17)30)26-15-5-6-28(9-15)21(31)29-10-16(11-29)32-3/h7-8,12,15-16H,4-6,9-11H2,1-3H3,(H,24,25,26)/t15-/m0/s1
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| InChIKey |
XCSXLTZDJYWYOE-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