compound 1d [PMID: 21493067]   

GtoPdb Ligand ID: 8123

Compound class: Synthetic organic
Comment: Compound 1d is a moderately selective JAK2 inhibitor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 102.31
Molecular weight 355.14
XLogP 3.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cc(F)c(nc1NC(c1ccc(cn1)F)C)Nc1n[nH]c(c1)C
Isomeric SMILES N#Cc1cc(F)c(nc1N[C@H](c1ccc(cn1)F)C)Nc1n[nH]c(c1)C
InChI InChI=1S/C17H15F2N7/c1-9-5-15(26-25-9)23-17-13(19)6-11(7-20)16(24-17)22-10(2)14-4-3-12(18)8-21-14/h3-6,8,10H,1-2H3,(H3,22,23,24,25,26)/t10-/m0/s1
InChI Key HIHOEGPXVVKJPP-JTQLQIEISA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-fluoro-2-{[1-(5-fluoropyridin-2-yl)ethyl]amino}-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
Database Links
ChEMBL Ligand CHEMBL1774056
GtoPdb PubChem SID 249565803
PubChem CID 53232451
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