4-{1-[2-(2-Ethylbenzoimidazol-1-yl)-6-morpholin-4-yl-9-(tetrahydropyran-2-yl)-9H-purin-8-ylmethyl]azetidin-3-yl}piperazin-2-one

HCID 59606001

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(N4CCNC(=O)C4)C3)n(C3CCCCO3)c2n1
InChIKey: CUZIZQGIKIIXEF-UHFFFAOYSA-N
Molecular formula: C31H40N10O3
Average molar mass: 600.7 g/mol
Monoisotopic mass: 600.32848518

Names & identifiers

Preferred name: 4-{1-[2-(2-Ethylbenzoimidazol-1-yl)-6-morpholin-4-yl-9-(tetrahydropyran-2-yl)-9H-purin-8-ylmethyl]azetidin-3-yl}piperazin-2-one
IUPAC: 4-[1-[[2-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-9-(oxan-2-yl)purin-8-yl]methyl]azetidin-3-yl]piperazin-2-one

Names & synonyms

SCHEMBL2673874CUZIZQGIKIIXEF-UHFFFAOYSA-N4-{1-[2-(2-Ethylbenzoimidazol-1-yl)-6-morpholin-4-yl-9-(tetrahydropyran-2-yl)-9H-purin-8-ylmethyl]azetidin-3-yl}piperazin-2-one

Database identifiers

PubChem CID: 59606001

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 119 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 7
Heavy atoms: 44
Formal charge: 0
Complexity: 998

Related reactions

6 records

New reaction record

HRID 282651As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1216566As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1922839As productuspto-grants-2012_05

HRID 1923366As reactantuspto-grants-2012_05

HRID 1945672As productuspto-grants-2013_03

HRID 1946176As reactantuspto-grants-2013_03

Compound notes

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