General Information of the Compound
| Compound ID |
CP0013061
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| Compound Name |
[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone
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| Structure |
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| Formula |
C21H28N8O2
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| Molecular Weight |
424.509
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| Canonical SMILES |
CCn1ncc(c1C)-c1nc2c(NC3CN(C3)C(=O)C3CCOCC3)ncnc2n1C
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| InChI |
InChI=1S/C21H28N8O2/c1-4-29-13(2)16(9-24-29)19-26-17-18(22-12-23-20(17)27(19)3)25-15-10-28(11-15)21(30)14-5-7-31-8-6-14/h9,12,14-15H,4-8,10-11H2,1-3H3,(H,22,23,25)
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| InChIKey |
CDHAOCUUOAMMOI-UHFFFAOYSA-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