Des-4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide 4-Ethylimidazolyl Nilotinib - CAS 2119583-27-4

Catalog:	BB068441
Product Name:	Des-4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide 4-Ethylimidazolyl Nilotinib
CAS:	2119583-27-4
Synonyms:	3-(4-Ethyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

Technical Data

IUPAC Name:	3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)aniline
Description:	Des-4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide 4-Ethylimidazolyl Nilotinib is an intermediate in the synthesis of 4-Desmethyl-4-ethylimidazolyl Nilotinib (D291210), a related compound of Nilotinib (N465300), a tyrosine kinase inhibitor and an anticancer agent. It is a COVID19-related research product.
Molecular Weight:	255.24
Molecular Formula:	C12H12F3N3
Canonical SMILES:	CCC1=CN(C=N1)C2=CC(=CC(=C2)N)C(F)(F)F
InChI:	InChI=1S/C12H12F3N3/c1-2-10-6-18(7-17-10)11-4-8(12(13,14)15)3-9(16)5-11/h3-7H,2,16H2,1H3
InChI Key:	GXXTYCKSVROUIT-UHFFFAOYSA-N
References:	Archibald, M., et al.: Int. J. Nanomedicine 11, 179 (2016); Corbin, A., et al. J. Biol. Chem., 277, 32214(2002); Golemovic, M., et al. Clin. Cancer Res., 11, 4941 (2005); Gleixner, K., et al. Blood, 107, 752 (2006); Nicolini, F., et al. Leukemia, 20, 1061 (2006).

Complexity:	282
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	255.09833188
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	255.09833188
Rotatable Bond Count:	2
Topological Polar Surface Area:	43.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7