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CHEBI:39083 - linkable imatinib analogue
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ChEBI Name
linkable imatinib analogue
ChEBI ID
CHEBI:39083
Definition
An analogue of imatinib where the piperidine
N
-methyl group is replaced by 2-aminoethyl.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C30H34N8O
Net Charge
0
Average Mass
522.64428
Monoisotopic Mass
522.28556
InChI
InChI=1S/C30H34N8O/c1-
22-
4-
9-
26(19-
28(22)
36-
30-
33-
13-
10-
27(35-
30)
25-
3-
2-
12-
32-
20-
25)
34-
29(39)
24-
7-
5-
23(6-
8-
24)
21-
38-
17-
15-
37(14-
11-
31)
16-
18-
38/h2-
10,12-
13,19-
20H,11,14-
18,21,31H2,1H3,(H,34,39)
(H,33,35,36)
InChIKey
GYQHZALGPJRESJ-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1
Roles Classification
Chemical Role
(s):
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
linkable imatinib analogue (
CHEBI:39083
)
has functional parent
imatinib (
CHEBI:45783
)
linkable imatinib analogue (
CHEBI:39083
)
is a
N
-alkylpiperazine (
CHEBI:46845
)
linkable imatinib analogue (
CHEBI:39083
)
is a
pyridines (
CHEBI:26421
)
linkable imatinib analogue (
CHEBI:39083
)
is a
pyrimidines (
CHEBI:39447
)
IUPAC Name
4-
{[4-
(2-
aminoethyl)piperazin-
1-
yl]methyl}-
N
-
{4-
methyl-
3-
[(4-
pyridin-
3-
ylpyrimidin-
2-
yl)amino]phenyl}benzamide
Last Modified
22 August 2011
General Comment
2007-08-01
Analogue of imatinib used in protein-binding studies.