General Information of the Compound
| Compound ID |
CP0424192
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| Compound Name |
4-[4-(2-aminoethyl)piperazin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C21H31F9N6O6
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| Molecular Weight |
634.497
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(C)(C)CNc1nccc(n1)N1CCN(CCN)CC1
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| InChI |
InChI=1S/C15H28N6.3C2HF3O2/c1-15(2,3)12-18-14-17-6-4-13(19-14)21-10-8-20(7-5-16)9-11-21;3*3-2(4,5)1(6)7/h4,6H,5,7-12,16H2,1-3H3,(H,17,18,19);3*(H,6,7)
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| InChIKey |
NGRWXXFBOCRBTD-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
Protein ID: PT01357, Histamine H2 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT01711, Histamine H4 receptor