General Information of the Compound
| Compound ID |
CP0014383
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| Compound Name |
(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one
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| Structure |
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| Formula |
C24H25N9O2
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| Molecular Weight |
471.525
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| Canonical SMILES |
CCn1c(nc2c(ncnc12)-c1cnc2NC(=O)[C@@](C)(N[C@H]3CCOC3)c2c1)-c1cnc(C)nc1
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| InChI |
InChI=1S/C24H25N9O2/c1-4-33-21(15-9-25-13(2)26-10-15)30-19-18(28-12-29-22(19)33)14-7-17-20(27-8-14)31-23(34)24(17,3)32-16-5-6-35-11-16/h7-10,12,16,32H,4-6,11H2,1-3H3,(H,27,31,34)/t16-,24-/m0/s1
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| InChIKey |
AYBGHIHUAGXZAY-FYSMJZIKSA-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