Syk inhibitor II   

GtoPdb Ligand ID: 6047

Synonyms: K00592a
Compound class: Synthetic organic
Comment: This is compound 3 in [2] and compound 9a in the original article by Hisamichi et al. (2005) [4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 118.95
Molecular weight 340.13
XLogP 1.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCNc1ncc(c(n1)Nc1cccc(c1)C(F)(F)F)C(=O)N
Isomeric SMILES NCCNc1ncc(c(n1)Nc1cccc(c1)C(F)(F)F)C(=O)N
InChI InChI=1S/C14H15F3N6O/c15-14(16,17)8-2-1-3-9(6-8)22-12-10(11(19)24)7-21-13(23-12)20-5-4-18/h1-3,6-7H,4-5,18H2,(H2,19,24)(H2,20,21,22,23)
InChI Key FQNFLNSVHWCZML-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(2-aminoethyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carboxamide
Synonyms
K00592a
Database Links
CAS Registry No. 726695-51-8
ChEMBL Ligand CHEMBL471901
GtoPdb PubChem SID 178102669
PubChem CID 9549296
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