General Information of the Compound
| Compound ID |
CP0001658
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| Compound Name |
4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
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| Structure |
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| Formula |
C23H18N8O
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| Molecular Weight |
422.452
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| Canonical SMILES |
O=c1n(-c2ccccc2)c(nn2cccc12)[C@@H]1CCCN1c1ncnc2[nH]cc(C#N)c12
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| InChI |
InChI=1S/C23H18N8O/c24-12-15-13-25-20-19(15)22(27-14-26-20)29-10-4-8-17(29)21-28-30-11-5-9-18(30)23(32)31(21)16-6-2-1-3-7-16/h1-3,5-7,9,11,13-14,17H,4,8,10H2,(H,25,26,27)/t17-/m0/s1
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| InChIKey |
QIHCTUXJDIPXKX-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