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(S)-4-({[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)methyl}amino)benzamidine acetate

HCID 136366453
NotesReactions

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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(=O)O.COc1cc(OCCF)c(F)c([C@H](Nc2ccc(C(=N)N)cc2)c2nn(-c3ncccn3)c(=O)[nH]2)c1
InChIKey
KCJRSRIEBNMAPH-FYZYNONXSA-N
Molecular formula
C25H26F2N8O5
Average molar mass
556.5 g/mol
Monoisotopic mass
556.19942228

Names & identifiers

Preferred name
(S)-4-({[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)methyl}amino)benzamidine acetate
IUPAC
acetic acid;4-[[(S)-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

Names & synonyms

SCHEMBL1620577KCJRSRIEBNMAPH-FYZYNONXSA-N(S)-4-({[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)methyl}amino)benzamidine acetate

Database identifiers

PubChem CID
136366453

Properties

Computed structural propertiesFilling in

Topological polar surface area
188 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
12
Rotatable bonds
10
Heavy atoms
40
Formal charge
0
Complexity
822

Related reactions

1 records
New reaction record
HRID 1161584 reaction equation
HRID 1161584As reactantuspto-grants-2010_10

Compound notes

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