compound 5e [PMID: 28580438]   Click here for help

GtoPdb Ligand ID: 9712

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 5e is a potent FMS-like tyrosine kinase 3 (FLT3, a type III receptor tyrosine kinase) inhibitor that is in preclinical evaluation for the treatment of acute myelogenous leukemia (AML) [3].
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 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 62.73
Molecular weight 305.16
XLogP 3.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(Nc1ccnc(n1)Nc1cccc(c1)c1cccnc1)C
Isomeric SMILES CC(Nc1ccnc(n1)Nc1cccc(c1)c1cccnc1)C
InChI InChI=1S/C18H19N5/c1-13(2)21-17-8-10-20-18(23-17)22-16-7-3-5-14(11-16)15-6-4-9-19-12-15/h3-13H,1-2H3,(H2,20,21,22,23)
InChI Key JTFUPGNZUPRHCZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N4-(propan-2-yl)-N2-[3-(pyridin-3-yl)phenyl]pyrimidine-2,4-diamine
Database Links Click here for help
GtoPdb PubChem SID 348353671
PubChem CID 131801163
Search Google for chemical match using the InChIKey JTFUPGNZUPRHCZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JTFUPGNZUPRHCZ
Search UniChem for chemical match using the InChIKey JTFUPGNZUPRHCZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JTFUPGNZUPRHCZ