General Information of the Compound
| Compound ID |
CP0945037
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| Compound Name |
3-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenylamino)-4-(phenylamino)cyclobut-3-ene-1,2-dione
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| Structure |
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| Formula |
C27H24N6O2
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| Molecular Weight |
464.529
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| Canonical SMILES |
O=c1c(Nc2ccccc2)c(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)c1=O
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| InChI |
InChI=1S/C27H24N6O2/c34-24-22(31-19-8-2-1-3-9-19)23(25(24)35)32-20-10-4-6-17(14-20)18-7-5-13-33(15-18)27-21-11-12-28-26(21)29-16-30-27/h1-4,6,8-12,14,16,18,31-32H,5,7,13,15H2,(H,28,29,30)
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| InChIKey |
UEILWJONWOUHOG-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