2-{[4-({4-[(3-fluorobenzyl)oxy]-3-methoxyphenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethanol

HCID 11640451
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Basic information

Standard SMILES
COc1cc(Nc2ncnc3[nH]nc(OCCO)c23)ccc1OCc1cccc(F)c1
InChIKey
JTQWIJMEIWERSG-UHFFFAOYSA-N
Molecular formula
C21H20FN5O4
Average molar mass
425.4 g/mol

Names & identifiers

Preferred name
2-{[4-({4-[(3-fluorobenzyl)oxy]-3-methoxyphenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethanol
IUPAC
2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethanol

Names & synonyms

SCHEMBL1406808JTQWIJMEIWERSG-UHFFFAOYSA-N2-{[4-({4-[(3-fluorobenzyl)oxy]-3-methoxyphenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethanol

Database identifiers

PubChem CID
11640451

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
114 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
9
Rotatable bonds
9
Heavy atoms
31

Related reactions

1 records
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Compound notes

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