AG001K7L

1448232-80-1 | 2-Pyrazinecarboxamide, 6-ethyl-3-[[4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[[(3R)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl]oxy]-

AG001K7L

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CAS Number	1448232-80-1
Catalog Number	AG001K7L
Chemical Name	2-Pyrazinecarboxamide, 6-ethyl-3-[[4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[[(3R)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl]oxy]-
IUPAC Name	6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazine-2-carboxamide
InChI	InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1
InChI Key	QKDCLUARMDUUKN-XMMPIXPASA-N
MDL Number	MFCD30496701
Molecular Formula	C30H42N8O3
Molecular Weight	562.7063
SMILES	C(C=C)(=O)N1C[C@@H](CC1)OC=1N=C(C(=NC1CC)C(=O)N)NC1=CC=C(C=C1)N1CCC(CC1)N1CCN(CC1)C
UNII	47DD4548PB
Synonyms	ASP-8273, ASP8273, naquotinib, Naquotinib, 1448232-80-1, ASP8273, UNII-47DD4548PB, 47DD4548PB, 2-Pyrazinecarboxamide, 6-ethyl-3-((4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-(((3R)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl)oxy)-, 2-Pyrazinecarboxamide, 6-ethyl-3-[[4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[[(3R)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl]oxy]-, Naquotinib [USAN], Naquotinib (USAN/INN), ASP8273 (Naquotinib), Naquotinib; ASP-8273, GTPL9248, CHEMBL3663929, SCHEMBL16196078, BDBM170514, EX-A2669, s8412, ZINC205341959, CS-5469, DB12036, SB19738, HY-19729, J3.496.214F, A14408, D10958, US9085540, 54, 5-[[(3R)-1-Acryloylpyrrolidine-3-yl]oxy]-6-ethyl-3-[4-[4-(4-methylpiperazine-1-yl)piperidino]anilino]pyrazine-2-carboxamide, 6-Ethyl-3-((4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)-5-(((3R)-1-(1-oxoprop-2-en-1-yl)pyrrolidin-3-yl)oxy)pyrazine-2-carboxamide, 6-Ethyl-3-(4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-(((3R)-1-(prop-2-enoyl)pyrrolidin-3-yl)oxy)pyrazine-2-carboxamide, 6-Ethyl-3-[[4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[[(3R)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl]oxy]-2-pyrazinecarboxamide, 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazine-2-carboxamide, 6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazine-2-carboxamide,

Complexity	883
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	562.338g/mol
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	562.719g/mol
Monoisotopic Mass	562.338g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	120A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.4

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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