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571186-93-1 | iMatinib related substance B
CAS No: 571186-93-1 Catalog No: AG003QZD MDL No:
Product Description
Catalog Number:
AG003QZD
Chemical Name:
iMatinib related substance B
CAS Number:
571186-93-1
Molecular Formula:
C29H31N7O3
Molecular Weight:
525.6015
IUPAC Name:
4-[(4-methyl-1,4-dioxidopiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
InChI:
InChI=1S/C29H31N7O3/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36(39)16-14-35(2,38)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
InChI Key:
MFKGVMIUOYNDCV-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C[N+]1([O-])CC[N+](CC1)([O-])C)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
Properties
Complexity:
800
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
525.249g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
525.613g/mol
Monoisotopic Mass:
525.249g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Identification of imatinib mesylate degradation products obtained under stress conditions. | Journal of pharmaceutical and biomedical analysis 20070411 |
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