PF-04691502   Click here for help

GtoPdb Ligand ID: 7936

Synonyms: PF 04691502 | PF04691502
PDB Ligand
Compound class: Synthetic organic
Comment: PF-04691502 is an ATP-competitive dual PI3K/mTOR inhibitor. The discovery and structure of PF-04691502 is reported in [1]. PubChem CID 25033539 shows the chemical structure without stereochemistry.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 125.38
Molecular weight 425.21
XLogP 2.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCCOC1CCC(CC1)n1c(=O)c(cc2c1nc(N)nc2C)c1ccc(nc1)OC
Isomeric SMILES OCCO[C@@H]1CC[C@H](CC1)n1c(=O)c(cc2c1nc(N)nc2C)c1ccc(nc1)OC
InChI InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-
InChI Key XDLYKKIQACFMJG-WKILWMFISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one
Synonyms Click here for help
PF 04691502 | PF04691502
Database Links Click here for help
CAS Registry No. 1013101-36-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1234354
GtoPdb PubChem SID 249565619
PubChem CID 25033539
RCSB PDB Ligand ML9
Search Google for chemical match using the InChIKey XDLYKKIQACFMJG-WKILWMFISA-N
Search Google for chemicals with the same backbone XDLYKKIQACFMJG
Search UniChem for chemical match using the InChIKey XDLYKKIQACFMJG-WKILWMFISA-N
Search UniChem for chemicals with the same backbone XDLYKKIQACFMJG
SynPHARM 80835 (in complex with phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha)

Product suppliers

View disclaimer

Tocris
PF 04691502
Cat. No. 4820