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(Q72451128)
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English
(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide hydrate (1:1)
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
487.178645624
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₄H₂₅ClFN₅O₂·H₂O
0 references
canonical SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N=C(O)/C=C/CN1CCCCC1.O
1 reference
based on heuristic
inferred from InChI
isomeric SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N=C(O)/C=C/CN1CCCCC1.O
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C24H25ClFN5O2.H2O/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31;/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29);1H2/b6-5+;
0 references
InChIKey
BSPLGGCPNTZPIH-IPZCTEOASA-N
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CAS Registry Number
1042385-75-0
0 references
PubChem CID
70693519
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
27288001
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID80146359
0 references
DSSTOX compound identifier
DTXCID6068850
0 references
UNII
5092U85G58
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Probes And Drugs ID
PD085885
0 references
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