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
- Formal charge
- 0
- Complexity
- 515
Related reactions
30 records
Compound notes
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