N4-(4-tert-butylphenyl)-5-fluoro-N2-(2,3-dihydro-2-carboxybenzofuran-5-yl)-2,4-pyrimidinediamine

HCID 22060366

Basic information

Standard SMILES
CC(C)(C)c1ccc(Nc2nc(Nc3ccc4c(c3)CC(C(=O)O)O4)ncc2F)cc1
InChIKey
IUJSBTMEZHURRD-UHFFFAOYSA-N
Molecular formula
C23H23FN4O3
Average molar mass
422.5 g/mol

Names & identifiers

Preferred name
N4-(4-tert-butylphenyl)-5-fluoro-N2-(2,3-dihydro-2-carboxybenzofuran-5-yl)-2,4-pyrimidinediamine
IUPAC
5-[[4-(4-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-2-carboxylic acid

Names & synonyms

SCHEMBL656585IUJSBTMEZHURRD-UHFFFAOYSA-NN4-(4-tert-butylphenyl)-5-fluoro-N2-(2,3-dihydro-2-carboxybenzofuran-5-yl)-2,4-pyrimidinediamineN4-(4-tert-butylphenyl)-5-fluoro-N2-[2,3-dihydro-2-(carboxy)benzofuran-5-yl]-2,4-pyrimidinediamine

Database identifiers

PubChem CID
22060366

Properties

Computed structural properties

XLogP
5.4
Topological polar surface area
96.4 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
8
Rotatable bonds
6
Heavy atoms
31

Related reactions

95 records

Compound notes

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