General Information of the Compound
| Compound ID |
CP0492804
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| Compound Name |
N-[3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C27H25F3N6O2
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| Molecular Weight |
522.531
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| Canonical SMILES |
C[C@H](CO)Cn1nc(C#Cc2cc(NC(=O)c3ccc(C)c(c3)C(F)(F)F)ccc2C)c2c(N)ncnc12
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| InChI |
InChI=1S/C27H25F3N6O2/c1-15(13-37)12-36-25-23(24(31)32-14-33-25)22(35-36)9-7-18-10-20(8-5-16(18)2)34-26(38)19-6-4-17(3)21(11-19)27(28,29)30/h4-6,8,10-11,14-15,37H,12-13H2,1-3H3,(H,34,38)(H2,31,32,33)/t15-/m0/s1
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| InChIKey |
PWTSFMKHKAPNGJ-HNNXBMFYSA-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