EGFR inhibitor   Click here for help

GtoPdb Ligand ID: 5963

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 78.94
Molecular weight 413.15
XLogP 3.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CC1)Nc1cccc(c1)Nc1ncnc(c1)Nc1cccc(c1)C(F)(F)F
Isomeric SMILES O=C(C1CC1)Nc1cccc(c1)Nc1ncnc(c1)Nc1cccc(c1)C(F)(F)F
InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
InChI Key YOHYSYJDKVYCJI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-{3-[(6-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}cyclopropanecarboxamide
Database Links Click here for help
CAS Registry No. 879127-07-8
ChEMBL Ligand CHEMBL387187
GtoPdb PubChem SID 178102586
PubChem CID 9549299
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