AG001O58

1557267-42-1 | 2-Propenamide, N-[3-[[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-

AG001O58

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CAS Number	1557267-42-1
Catalog Number	AG001O58(AGN-PC-0WR46L)
Chemical Name	2-Propenamide, N-[3-[[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-
IUPAC Name	N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
InChI	InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)
InChI Key	UOFYSRZSLXWIQB-UHFFFAOYSA-N
MDL Number	MFCD29089376
Molecular Formula	C26H26FN7O2
Molecular Weight	487.5287
SMILES	FC=1C=C(C=CC1N1CCN(CC1)C)NC=1N=C(C2=C(N1)NC=C2)OC=2C=C(C=CC2)NC(C=C)=O
Synonyms	2-Propenamide, N-(3-((2-((3-fluoro-4-(4-methyl-1-piperazinyl)phenyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)phenyl)-, abivertinib, AC0010, avitinib, N-(3-((2-((3-Fluoro-4-(4-methyl-1-piperazinyl)phenyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)phenyl)acrylamide, Avitinib, 1557267-42-1, AC0010, AC0010MA, N-(3-((2-((3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide, AK543905, 2-Propenamide, N-[3-[[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-, N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide, Abivertinib, Avitinib free base, 2-Propenamide, N-(3-((2-((3-fluoro-4-(4-methyl-1-piperazinyl)phenyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)phenyl)-, avitinib-ac0010, Abivertinib [USAN], Avitinib (AC0010), UNII-CER0OPG92L, CER0OPG92L, avitinib (superceded INN), abivertinib (proposed INN), EX-ACEA0010, SCHEMBL15453394, GTPL10044, KS-00000TON, EX-A783, ACEA100610, BDBM294480, Avitinib(AC0010/AC0010MA), BCP16381, US9586965, Cpd 3, MFCD29089376, AKOS030632728, ZINC142081723, AC-0010, CS-W008904, A610, DS-19269, A16826, N-(3-((2-((3-fluoro-4-(4-methylpiperazin-1- yl)phenyl)amino)-7H-pyrrolo[2,3-d]- pyrimidin-4-yl)oxy)phenyl)acrylamide, N-(3-((2-((3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)phenyl)prop-2-enamide, N-(3-{2-[3-Fluoro-4-(4-methyl-piperazin-1-yl)-phenylamino]-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy-phenyl)-acrylamide, N-[3-[[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-2-propenamide, N-(3-{2-[3-Fluoro-4-(4-methyl-piperazin-1-yl)-phenylamino]-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy}-phenyl)-acrylamide,

Complexity	752
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	487.213g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	487.539g/mol
Monoisotopic Mass	487.213g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	98.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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