AG001FVN

1410880-22-6 | Benzamide, 3-[[4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[3-methyl-4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-

AG001FVN

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CAS Number	1410880-22-6
Catalog Number	AG001FVN(AGN-PC-0BS336)
Chemical Name	Benzamide, 3-[[4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[3-methyl-4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-
IUPAC Name	3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
InChI	InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
InChI Key	GJFCSAPFHAXMSF-UXBLZVDNSA-N
MDL Number	MFCD22124890
Molecular Formula	C29H29N7O2
Molecular Weight	507.5863
SMILES	O=C(NC1=CC=C(NC2=NC=CC(C3=CC=CN=C3)=N2)C(C)=C1)C4=CC=CC(NC(C=CCN(C)C)=O)=C4
Synonyms	JNK-IN-8, 1410880-22-6, JNK Inhibitor XVI, 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide, JNK-IN8, GTPL8058, CHEMBL2216824, SCHEMBL14979761, BDBM86633, DTXSID40720937, CHEBI:124918, BCP09744, EX-A2206, s4901, ZINC89464842, AKOS030526496, CS-0601, SB19427, NCGC00386243-05, BC600656, HY-13319, SW219193-1, Y1469, W-5897, J-007458, (E)-3-(4-(dimethylamino)but-2-enamido)-N-(3-methyl-4-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)benzamide, 3-[4-(dimethylamino)but-2-enamido]-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide, 3-{[(2E)-4-(Dimethylamino)but-2-enoyl]amino}-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide, Benzamide, 3-[[4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[3-methyl-4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-, D0VJ2S, GJFCSAPFHAXMSF-UXBLZVDNSA-N, C29H29N7O2, A3520, A12749,

Complexity	791
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	507.238g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	507.598g/mol
Monoisotopic Mass	507.238g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	112A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

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

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