3-(4-phenoxyphenyl)-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

HCID 22347262

Basic information

Standard SMILES
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCNCC1
InChIKey
LGWZZMCTBPCKHR-UHFFFAOYSA-N
Molecular formula
C22H22N6O
Average molar mass
386.4 g/mol
Monoisotopic mass
386.18550935

Names & identifiers

Preferred name
3-(4-phenoxyphenyl)-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC
3-(4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

Names & synonyms

330785-90-5BTK ligand 13-(4-phenoxyphenyl)-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amineN-piperidine IbrutinibIbrutinib Impurity 45A1EKYorb1298112SCHEMBL5801169LGWZZMCTBPCKHR-UHFFFAOYSA-NAKOS040759804BP-45719TS-09991
Show more names
DB-122401HY-150885CS-0565092T9408G64645EN300-229919833-(4-phenoxyphenyl)-1-(4-piperidyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine3-(4-phenoxyphenyl)-1-(4-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database identifiers

PubChem CID
22347262

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
90.9 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
4
Heavy atoms
29

Related reactions

30 records

Compound notes

Loading…