3-[2-(2-Isopropylbenzoimidazol-1-yl)-9-methyl-6-morpholin-4-yl-9H-purin-8-ylmethylene]azetidine-1-carboxylic acid tert-butyl ester

HCID 59606056

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=C3CN(C(=O)OC(C)(C)C)C3)n(C)c2n1
InChIKey: UOEIHWYBFYXHJN-UHFFFAOYSA-N
Molecular formula: C29H36N8O3
Average molar mass: 544.6 g/mol

Names & identifiers

Preferred name: 3-[2-(2-Isopropylbenzoimidazol-1-yl)-9-methyl-6-morpholin-4-yl-9H-purin-8-ylmethylene]azetidine-1-carboxylic acid tert-butyl ester
IUPAC: tert-butyl 3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methylidene]azetidine-1-carboxylate

Names & synonyms

SCHEMBL2673826UOEIHWYBFYXHJN-UHFFFAOYSA-N3-[2-(2-Isopropylbenzoimidazol-1-yl)-9-methyl-6-morpholin-4-yl-9H-purin-8-ylmethylene]azetidine-1-carboxylic acid tert-butyl ester

Database identifiers

PubChem CID: 59606056

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 103 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 40
Formal charge: 0
Complexity: 942

Related reactions

6 records

New reaction record

HRID 681721As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1922845As productuspto-grants-2012_05

HRID 1922846As reactantuspto-grants-2012_05

HRID 1945678As productuspto-grants-2013_03

HRID 1945679As reactantuspto-grants-2013_03

HRID 2341739As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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