AG001HTD

1421227-53-3 | N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)methyl]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide

AG001HTD

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CAS Number	1421227-53-3
Catalog Number	AG001HTD(AGN-PC-0WNKB3)
Chemical Name	N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)methyl]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide
IUPAC Name	N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
InChI	InChI=1S/C29H31F3N6O3/c1-37-10-12-38(13-11-37)17-21-6-7-22(15-24(21)29(30,31)32)35-26(39)14-19-2-8-23(9-3-19)41-27-16-25(33-18-34-27)36-28(40)20-4-5-20/h2-3,6-9,15-16,18,20H,4-5,10-14,17H2,1H3,(H,35,39)(H,33,34,36,40)
InChI Key	FTODTDQFHDJWIQ-UHFFFAOYSA-N
MDL Number	MFCD26793882
Molecular Formula	C29H31F3N6O3
Molecular Weight	568.5900
SMILES	CN1CCN(CC1)CC2=C(C=C(C=C2)NC(CC3=CC=C(C=C3)OC4=NC=NC(NC(C5CC5)=O)=C4)=O)C(F)(F)F
Synonyms	1421227-53-3, WS6, N-(6-(4-(2-((4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, C29H31F3N6O3, N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)methyl]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide, WS-6, CHEMBL3633033, KS-00001CXX, AOB4296, SYN5114, BCP10967, EX-A2182, 2805AH, MFCD26793882, AKOS026750355, ZINC205669012, CS-3447, NCGC00384169-08, 4-[[6-[(Cyclopropylcarbonyl)amino]-4-pyrimidinyl]oxy]-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-benzeneacetamide, AK340963, AS-16478, BC600606, DA-45012, HY-12461, B4880, FT-0745267, S7442, Benzeneacetamide, 4-[[6-[(cyclopropylcarbonyl)amino]-4-pyrimidinyl]oxy]-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-, N-[6-[4-[2-[[4-[(4-Methylpiperazine-1-yl)methyl]-3-(trifluoromethyl)phenyl]amino]-2-oxoethyl]phenoxy]pyrimidine-4-yl]cyclopropane-1-carboxamide, N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide, A12953,

Complexity	874
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	568.241g/mol
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	568.601g/mol
Monoisotopic Mass	568.241g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	99.7A^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
Signal Words	warning
UN Code

Certificate of Analysis

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