General Information of the Compound
| Compound ID |
CP0422990
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| Compound Name |
N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C18H27F6N5O4
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| Molecular Weight |
491.433
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CN[C@@H]1CCN(C1)c1ccnc(NCC(C)(C)C)n1
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| InChI |
InChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)10-17-13-16-7-5-12(18-13)19-8-6-11(9-19)15-4;2*3-2(4,5)1(6)7/h5,7,11,15H,6,8-10H2,1-4H3,(H,16,17,18);2*(H,6,7)/t11-;;/m1../s1
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| InChIKey |
NTQLSJGSTCMHOU-NVJADKKVSA-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
Cell-based Assay
Protein ID: PT02519, Histamine H4 receptor
Protein ID: PT04730, Histamine H4 receptor