General Information of the Compound
| Compound ID |
CP0729830
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| Compound Name |
(R,E)-1-(3-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-amino)piperidin-1-yl)but-2-en-1-one
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| Structure |
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| Formula |
C15H19N5O
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| Molecular Weight |
285.351
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| Canonical SMILES |
C/C=C/C(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
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| InChI |
InChI=1S/C15H19N5O/c1-2-4-13(21)20-8-3-5-11(9-20)19-15-12-6-7-16-14(12)17-10-18-15/h2,4,6-7,10-11H,3,5,8-9H2,1H3,(H2,16,17,18,19)/b4-2+/t11-/m1/s1
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| InChIKey |
KWJJKUUEALLLPG-JRBALWBOSA-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