compound 2t [PMID: 2296036]   Click here for help

GtoPdb Ligand ID: 2972

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 72.31
Molecular weight 398.2
XLogP 3.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(C=Cc2c(nc(nc2c2ccc(cc2)F)C(C)C)C(C)C)OC(=O)C1
Isomeric SMILES O[C@@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)C(C)C)C(C)C)OC(=O)C1
InChI InChI=1S/C23H27FN2O3/c1-13(2)21-19(10-9-18-11-17(27)12-20(28)29-18)22(26-23(25-21)14(3)4)15-5-7-16(24)8-6-15/h5-10,13-14,17-18,27H,11-12H2,1-4H3/b10-9+/t17-,18-/m1/s1
InChI Key UTOIEVWJKDLJGE-AQRBRUGDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL2368190
GtoPdb PubChem SID 135649811
PubChem CID 73348335
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