AG001HTE

1421227-52-2 | N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)amino]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide

AG001HTE

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CAS Number	1421227-52-2
Catalog Number	AG001HTE(AGN-PC-0WNKB2)
Chemical Name	N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)amino]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide
IUPAC Name	N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
InChI	InChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-19-4-5-21(14-23(19)28(29,30)31)35-27(40)34-20-6-8-22(9-7-20)41-25-15-24(32-17-33-25)36-26(39)18-2-3-18/h4-9,14-15,17-18H,2-3,10-13,16H2,1H3,(H2,34,35,40)(H,32,33,36,39)
InChI Key	KIKOYRNAERIVSJ-UHFFFAOYSA-N
MDL Number	MFCD26142950
Molecular Formula	C28H30F3N7O3
Molecular Weight	569.5781
SMILES	O=C(C1CC1)NC2=NC=NC(OC3=CC=C(NC(NC4=CC=C(CN5CCN(C)CC5)C(C(F)(F)F)=C4)=O)C=C3)=C2
Synonyms	1421227-52-2, WS3, N-(6-(4-(3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, N-[6-[4-[[[[4-[(4-Methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-amino]carbonyl]amino]phenoxy]-4-pyrimidinyl]-cyclopropanecarboxamide, C28H30F3N7O3, Cyclopropanecarboxamide, N-[6-[4-[[[[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-4-pyrimidinyl]-, N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)amino]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide, KS-00001CXZ, AOB4292, SYN5043, BCP10968, EX-A2181, 2804AH, MFCD26142950, s7441, AKOS026750330, ZINC207333873, CS-3448, NCGC00347958-01, NCGC00347958-08, AK175593, AS-16409, BC600616, DA-45013, HY-12462, B7223, FT-0743345, Cyclopropanecarboxamide, N-[6-[4-[[[[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]am, WS 3, WS-3, A12952,

Complexity	877
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	569.236g/mol
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	569.589g/mol
Monoisotopic Mass	569.236g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	112A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H320-H335
Packing Group
Precautionary statements	P264-P270-P301+P312-P330
UN Code

Certificate of Analysis

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