General Information of the Compound
| Compound ID |
CP0503291
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| Compound Name |
4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine, 31
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| Structure |
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| Formula |
C27H31FN8O3
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| Molecular Weight |
534.596
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| Canonical SMILES |
COc1cc(ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NO)c2cc[nH]c2n1)N1CCN(CC1)C(C)C
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| InChI |
InChI=1S/C27H31FN8O3/c1-16(2)35-10-12-36(13-11-35)18-5-7-22(23(15-18)39-3)31-27-32-24-19(8-9-29-24)25(33-27)30-21-6-4-17(28)14-20(21)26(37)34-38/h4-9,14-16,38H,10-13H2,1-3H3,(H,34,37)(H3,29,30,31,32,33)
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| InChIKey |
MFKPZUYWHLWDFH-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