1-(2-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)piperidin-4-ol

HCID 11620487

Notes Reactions

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Basic information

Standard SMILES: OC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIKey: ZXQYLBWEILBYIE-UHFFFAOYSA-N
Molecular formula: C25H26ClFN6O3
Average molar mass: 513 g/mol

Names & identifiers

Preferred name: 1-(2-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)piperidin-4-ol
IUPAC: 1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol

Names & synonyms

CHEMBL255376SCHEMBL1406648ZXQYLBWEILBYIE-UHFFFAOYSA-NBDBM503738701-(2-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)piperidin-4-ol

Database identifiers

PubChem CID: 11620487
ChEMBL: CHEMBL255376

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 108 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 9
Heavy atoms: 36
Formal charge: 0
Complexity: 678

Related reactions

2 records

New reaction record

HRID 550471As productuspto-grants-2011_05

HRID 1127649As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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