General Information of the Compound
| Compound ID |
CP0422982
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| Compound Name |
N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C18H28F3N5O3
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| Molecular Weight |
419.448
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| Canonical SMILES |
OC(=O)C(F)(F)F.CCC(=O)N[C@@H]1CCN(C1)c1ccnc(NCC(C)(C)C)n1
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| InChI |
InChI=1S/C16H27N5O.C2HF3O2/c1-5-14(22)19-12-7-9-21(10-12)13-6-8-17-15(20-13)18-11-16(2,3)4;3-2(4,5)1(6)7/h6,8,12H,5,7,9-11H2,1-4H3,(H,19,22)(H,17,18,20);(H,6,7)/t12-;/m1./s1
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| InChIKey |
BKFNRYCNSLJHDB-UTONKHPSSA-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