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N-(4-(1-(2,6-difluorobenzyl)-5-(((2-(2-(2-hydroxyethyl)-1H-imidazol-1-yl)ethyl)(methyl)amino)methyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-N'-ethylurea

HCID 57794259
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCn2ccnc2CCO)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey
OOVPJWOHNCVXEZ-UHFFFAOYSA-N
Molecular formula
C37H37F2N7O4S
Average molar mass
713.8 g/mol
Monoisotopic mass
713.25958018

Names & identifiers

Preferred name
N-(4-(1-(2,6-difluorobenzyl)-5-(((2-(2-(2-hydroxyethyl)-1H-imidazol-1-yl)ethyl)(methyl)amino)methyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-N'-ethylurea
IUPAC
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-[2-(2-hydroxyethyl)imidazol-1-yl]ethyl-methylamino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

Names & synonyms

SCHEMBL4061535OOVPJWOHNCVXEZ-UHFFFAOYSA-NN-(4-(1-(2,6-difluorobenzyl)-5-(((2-(2-(2-hydroxyethyl)-1H-imidazol-1-yl)ethyl)(methyl)amino)methyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-N'-ethylurea

Database identifiers

PubChem CID
57794259

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
151 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
9
Rotatable bonds
13
Heavy atoms
51
Formal charge
0
Complexity
1,170

Related reactions

2 records
New reaction record
HRID 178088 reaction equation
HRID 178088As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 2099986 reaction equation
HRID 2099986As productuspto-grants-2009_08

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes