General Information of the Compound
| Compound ID |
CP0531897
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| Compound Name |
4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine, 7
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| Structure |
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| Formula |
C30H34FN7O2
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| Molecular Weight |
543.647
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| Canonical SMILES |
CCCN1CCC=C(C1)c1ccc(Nc2nc(Nc3cc(F)ccc3C(N)=O)c3cc[nH]c3n2)c(OC(C)C)c1
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| InChI |
InChI=1S/C30H34FN7O2/c1-4-13-38-14-5-6-20(17-38)19-7-10-24(26(15-19)40-18(2)3)35-30-36-28-23(11-12-33-28)29(37-30)34-25-16-21(31)8-9-22(25)27(32)39/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H2,32,39)(H3,33,34,35,36,37)
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| InChIKey |
LLJQAOJWAQJFPC-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