8-(2,5-Dimethoxyphenyl)sulfanyl-9-[2-(2-fluorophenyl)ethyl]purin-6-amine

HCID 24896251

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Basic information

Standard SMILES: COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccccc2F)c1
InChIKey: JWCUPEKQYRZTOF-UHFFFAOYSA-N
Molecular formula: C21H20FN5O2S
Average molar mass: 425.5 g/mol
Monoisotopic mass: 425.13217423

Names & identifiers

Preferred name: 8-(2,5-Dimethoxyphenyl)sulfanyl-9-[2-(2-fluorophenyl)ethyl]purin-6-amine
IUPAC: 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(2-fluorophenyl)ethyl]purin-6-amine

Names & synonyms

SCHEMBL3118776

Database identifiers

PubChem CID: 24896251

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 113 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 30
Formal charge: 0
Complexity: 550

Related reactions

1 records

New reaction record

HRID 307825 reaction equation

HRID 307825As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

Linked notes

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