General Information of the Compound
| Compound ID |
CP0476577
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| Compound Name |
2-N-(2,2-dimethylpropyl)-4-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C20H28F6N6O4S
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| Molecular Weight |
562.537
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1[nH]cnc1CSCCNc1ccnc(NCC(C)(C)C)n1
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| InChI |
InChI=1S/C16H26N6S.2C2HF3O2/c1-12-13(21-11-20-12)9-23-8-7-17-14-5-6-18-15(22-14)19-10-16(2,3)4;2*3-2(4,5)1(6)7/h5-6,11H,7-10H2,1-4H3,(H,20,21)(H2,17,18,19,22);2*(H,6,7)
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| InChIKey |
FMKZRIZNCGRGJA-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