3-Cyclopropylmethyl-8-[4-aminobenzyl]-1-(2-fluorobenzyl)-3,7-dihydro-purine-2,6-dione

HCID 21891737

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: NHBUMXARQDSAQM-UHFFFAOYSA-N
Molecular formula: C23H22FN5O2
Average molar mass: 419.5 g/mol

Names & identifiers

Preferred name: 3-Cyclopropylmethyl-8-[4-aminobenzyl]-1-(2-fluorobenzyl)-3,7-dihydro-purine-2,6-dione
IUPAC: 8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione

Names & synonyms

CHEMBL389111SCHEMBL3978767NHBUMXARQDSAQM-UHFFFAOYSA-NBDBM502140151-(2-fluorobenzyl)-8-(4-aminobenzyl)-3-(cyclopropylmethyl)-1H-purine-2,6(3H,7H)-dione3-cyclopropylmethyl-8-[4-aminobenzyl]-1-(2-fluorobenzyl)-3,7-dihydro-purine-2,6-dione8-(4-amino-benzyl)-3-cyclopropylmethyl-1-(2-fluoro-benzyl)-3,7-dihydro-purine-2,6-dione

Database identifiers

PubChem CID: 21891737
ChEMBL: CHEMBL389111

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 95.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 31
Formal charge: 0
Complexity: 681

Related reactions

20 records

New reaction record

HRID 86644As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 195517As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 204409As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 293336As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 684330As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 720646As reactantuspto-grants-2006_11

HRID 720647As reactantuspto-grants-2006_11

HRID 720688As reactantuspto-grants-2006_11

Compound notes

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