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

HCID 22347137

Notes Reactions

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Basic information

Standard SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CNC1
InChIKey: KBQYDUQOBNSQCI-UHFFFAOYSA-N
Molecular formula: C20H18N6O
Average molar mass: 358.4 g/mol

Names & identifiers

Preferred name: 1-(3-azetanyl)-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC: 1-(azetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

Names & synonyms

SCHEMBL5803516SCHEMBL29665749KBQYDUQOBNSQCI-UHFFFAOYSA-N1-(3-azetanyl)-3-(4-phenoxyphenyl)-1H-pyrazolo [3,4-d]pyrimidin-4-amine1-(3-azetanyl)-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database identifiers

PubChem CID: 22347137

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 90.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 27
Formal charge: 0
Complexity: 489

Related reactions

37 records

New reaction record

HRID 167260As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 185237As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 185889As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 297914As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 432225As productuspto-grants-2003_12

HRID 432226As reactantuspto-grants-2003_12

HRID 432227As reactantuspto-grants-2003_12

HRID 432228As reactantuspto-grants-2003_12

Compound notes

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