BHF-177   Click here for help

GtoPdb Ligand ID: 5503

Synonyms: BHF 177 | BHF177
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 37.81
Molecular weight 347.16
XLogP 5.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ncc(c(n1)NC1CC2CC1CC2)c1ccc(cc1)C(F)(F)F
Isomeric SMILES Cc1ncc(c(n1)N[C@@H]1C[C@@H]2C[C@H]1CC2)c1ccc(cc1)C(F)(F)F
InChI InChI=1S/C19H20F3N3/c1-11-23-10-16(13-4-6-15(7-5-13)19(20,21)22)18(24-11)25-17-9-12-2-3-14(17)8-12/h4-7,10,12,14,17H,2-3,8-9H2,1H3,(H,23,24,25)/t12-,14+,17+/m0/s1
InChI Key ADHZHPOKTRHZGT-DXCKQFNASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
Synonyms Click here for help
BHF 177 | BHF177
Database Links Click here for help
CAS Registry No. 917896-43-6 (source: Scifinder)
ChEMBL Ligand CHEMBL2346820
GtoPdb PubChem SID 178102149
PubChem CID 56940925
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Wikipedia BHF-177