General Information of the Compound
| Compound ID |
CP0003891
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| Compound Name |
9-ethyl-8-(2-methylpyrimidin-5- yl)-6-{[(3S)-1-(tetrahydro-2H- pyran-4-ylcarbonyl)pyrrolidin- 3-yl]oxy}-9H-purine
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| Structure |
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| Formula |
C22H27N7O3
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| Molecular Weight |
437.504
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| Canonical SMILES |
CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CCOCC3)ncnc12)-c1cnc(C)nc1
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| InChI |
InChI=1S/C22H27N7O3/c1-3-29-19(16-10-23-14(2)24-11-16)27-18-20(29)25-13-26-21(18)32-17-4-7-28(12-17)22(30)15-5-8-31-9-6-15/h10-11,13,15,17H,3-9,12H2,1-2H3/t17-/m0/s1
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| InChIKey |
FQCPBYZODMZDKG-KRWDZBQOSA-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