-
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-3-{[4-(2H3)methylpiperazin-1-yl]methyl}benzamide
-
ChemBase ID:
171530
-
Molecular Formular:
C29H31N7O
-
Molecular Mass:
493.60274
-
Monoisotopic Mass:
493.25900865
-
SMILES and InChIs
SMILES:
c1ccc(cc1CN1CCN(CC1)C)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
Canonical SMILES:
CN1CCN(CC1)Cc1cccc(c1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
InChI:
InChI=1S/C29H31N7O/c1-21-8-9-25(18-27(21)34-29-31-12-10-26(33-29)24-7-4-11-30-19-24)32-28(37)23-6-3-5-22(17-23)20-36-15-13-35(2)14-16-36/h3-12,17-19H,13-16,20H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKey:
HIPOQAXTOUMJRW-UHFFFAOYSA-N
-
Cite this record
CBID:171530 http://www.chembase.cn/molecule-171530.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-3-{[4-(2H3)methylpiperazin-1-yl]methyl}benzamide
|
|
|
IUPAC Traditional name
|
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-3-{[4-(2H3)methylpiperazin-1-yl]methyl}benzamide
|
|
|
Synonyms
|
3-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[(4-pyridinyl)-2-pyrimidinylamino]phenyl]benzamide-d3
|
Imatinib Meta-methyl-piperazine Impurity-d3
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.4339695
|
H Acceptors
|
7
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.8070636
|
LogD (pH = 7.4)
|
3.60041
|
Log P
|
4.377673
|
Molar Refractivity
|
148.9293 cm3
|
Polarizability
|
57.103188 Å3
|
Polar Surface Area
|
86.28 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent