Abbott 14c   Click here for help

GtoPdb Ligand ID: 5871

Synonyms: 2,4-diaminopyrimidine-based antagonist, 14c
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 128.18
Molecular weight 420.23
XLogP 3.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC(C)(C)C)Nc1ccc(cc1)c1c(N)nc(nc1COCc1ccccc1)N
Isomeric SMILES O=C(NC(C)(C)C)Nc1ccc(cc1)c1c(N)nc(nc1COCc1ccccc1)N
InChI InChI=1S/C23H28N6O2/c1-23(2,3)29-22(30)26-17-11-9-16(10-12-17)19-18(27-21(25)28-20(19)24)14-31-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H2,26,29,30)(H4,24,25,27,28)
InChI Key MLBYOWASRACYDH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea
Synonyms Click here for help
2,4-diaminopyrimidine-based antagonist, 14c
Database Links Click here for help
ChEMBL Ligand CHEMBL212761
GtoPdb PubChem SID 178102495
PubChem CID 11441554
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