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571186-92-0 molecular structure
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3-{2-[(2-methyl-5-{4-[(4-methylpiperazin-1-yl)methyl]benzamido}phenyl)amino]pyrimidin-4-yl}pyridin-1-ium-1-olate

ChemBase ID: 171535
Molecular Formular: C29H31N7O2
Molecular Mass: 509.60214
Monoisotopic Mass: 509.25392327
SMILES and InChIs

SMILES:
C1CN(CCN1Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1ccc[n+](c1)[O-])C)C
Canonical SMILES:
CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1ccc[n+](c1)[O-])C
InChI:
InChI=1S/C29H31N7O2/c1-21-5-10-25(18-27(21)33-29-30-12-11-26(32-29)24-4-3-13-36(38)20-24)31-28(37)23-8-6-22(7-9-23)19-35-16-14-34(2)15-17-35/h3-13,18,20H,14-17,19H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKey:
QEQWNPDNPZKKNH-UHFFFAOYSA-N

Cite this record

CBID:171535 http://www.chembase.cn/molecule-171535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[(2-methyl-5-{4-[(4-methylpiperazin-1-yl)methyl]benzamido}phenyl)amino]pyrimidin-4-yl}pyridin-1-ium-1-olate
IUPAC Traditional name
3-{2-[(2-methyl-5-{4-[(4-methylpiperazin-1-yl)methyl]benzamido}phenyl)amino]pyrimidin-4-yl}pyridin-1-ium-1-olate
Synonyms
N-[4-Methyl-3-[[4-(1-oxido-3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide
CGP 72383
Imatinib (Pyridine)-N-oxide
CAS Number
571186-92-0
PubChem SID
164227445
PubChem CID
9827642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I268010 external link Add to cart
PubChem 9827642 external link
Data Source Data ID Price
TRC
I268010 external link Add to cart Please log in.
Data Source Data ID
PubChem 9827642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.453859  H Acceptors
H Donor LogD (pH = 5.5) 0.41812366 
LogD (pH = 7.4) 2.1916316  Log P 3.117516 
Molar Refractivity 152.6188 cm3 Polarizability 57.539276 Å3
Polar Surface Area 98.85 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
226-236°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I268010 external link
matinib (Pyridine)-N-oxide is an impurity of Imatinib (Gleevec) (G407000). Imatinib impurity A.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dagher, R., et al.: Clin. Cancer Res., 8, 3034 (2002)
  • • Chourasia, M., et al.: J. Pharm. Pharm. Sci., 6, 33 (2002)
  • • Deininger, M., et al.: J. Clin. Oncol., 21, 1637 (2002)
  • • Gschwind, H., et al.: Drug Metab. Dispos., 33, 1503 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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