3-[2-(2-Ethylbenzoimidazol-1-yl)-9-methyl-6-morpholin-4-yl-9H-purin-8-yl]azetidine-3-ol

HCID 59606074

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(O)CNC3)n(C)c2n1
InChIKey: UWDNMFAVFBLTOJ-UHFFFAOYSA-N
Molecular formula: C22H26N8O2
Average molar mass: 434.5 g/mol

Names & identifiers

Preferred name: 3-[2-(2-Ethylbenzoimidazol-1-yl)-9-methyl-6-morpholin-4-yl-9H-purin-8-yl]azetidine-3-ol
IUPAC: 3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]azetidin-3-ol

Names & synonyms

SCHEMBL2673628UWDNMFAVFBLTOJ-UHFFFAOYSA-N3-[2-(2-ethylbenzoimidazol-1-yl)-9-methyl-6-morpholin-4-yl-9H-purin-8-yl]-azetidin-3-ol3-[2-(2-Ethylbenzoimidazol-1-yl)-9-methyl-6-morpholin-4-yl-9H-purin-8-yl]azetidine-3-ol

Database identifiers

PubChem CID: 59606074

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 106 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 32
Formal charge: 0
Complexity: 674

Related reactions

9 records

New reaction record

HRID 683678As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1114698As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1923324As reactantuspto-grants-2012_05

HRID 1923330As productuspto-grants-2012_05

HRID 1923331As reactantuspto-grants-2012_05

HRID 1946135As reactantuspto-grants-2013_03

HRID 1946141As productuspto-grants-2013_03

HRID 1946142As reactantuspto-grants-2013_03

Compound notes

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