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404844-02-6 | n-desmethyl imatinib;n-{4-methyl-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)phenyl}-4-(piperazin-1-ylmethyl)benzamide
CAS No: 404844-02-6 Catalog No: AG0035DI MDL No:MFCD07369291
Product Description
Catalog Number:
AG0035DI
Chemical Name:
n-desmethyl imatinib;n-{4-methyl-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)phenyl}-4-(piperazin-1-ylmethyl)benzamide
CAS Number:
404844-02-6
Molecular Formula:
C28H29N7O
Molecular Weight:
479.5762
MDL Number:
MFCD07369291
IUPAC Name:
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
InChI:
InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
InChI Key:
BQQYXPHRXIZMDM-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)CN1CCNCC1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
UNII:
6GOH0N63QD
Properties
Complexity:
679
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
479.243g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
479.588g/mol
Monoisotopic Mass:
479.243g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
95.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Nonaqueous capillary electrophoresis of imatinib mesylate and related substances. | Journal of separation science 20120801 |
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