PF-06263276   

GtoPdb Ligand ID: 9432

Synonyms: compound 2 [PMID: 27983835] | PF 0626327 | PF0626327
Compound class: Synthetic organic
Comment: PF-06263276 is a pan-JAK inhibitor [1]. There are two E/Z isomers as PubChem CID 122196621 and PubChem CID 71495793 but these are not resolved in the publication.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 126.92
Molecular weight 566.26
XLogP 5.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCc1cc(O)c(cc1c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)CCN(C2)C(=O)c1cnc(cn1)N1CCCCC1)F
Isomeric SMILES CCc1cc(O)c(cc1c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)CCN(C2)C(=O)c1cnc(cn1)N1CCCCC1)F
InChI InChI=1S/C31H31FN8O2/c1-2-18-13-27(41)22(32)14-21(18)19-6-7-20-24(12-19)37-38-29(20)30-35-23-8-11-40(17-26(23)36-30)31(42)25-15-34-28(16-33-25)39-9-4-3-5-10-39/h6-7,12-16,41H,2-5,8-11,17H2,1H3,(H,35,36)(H,37,38)
InChI Key XDJGNPSZQSWJCV-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel