AG0039SO

1188910-76-0 | Urea, N-[3-[(6,7-dimethoxy-4-quinazolinyl)oxy]phenyl]-N-[5-(2,2,2-trifluoro-1,1-dimethylethyl)-3-isoxazolyl]-

AG0039SO

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CAS Number	1188910-76-0
Catalog Number	AG0039SO(AGN-PC-0WG36O)
Chemical Name	Urea, N-[3-[(6,7-dimethoxy-4-quinazolinyl)oxy]phenyl]-N-[5-(2,2,2-trifluoro-1,1-dimethylethyl)-3-isoxazolyl]-
IUPAC Name	1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
InChI	InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
InChI Key	DKNUPRMJNUQNHR-UHFFFAOYSA-N
MDL Number	MFCD22124524
Molecular Formula	C24H22F3N5O5
Molecular Weight	517.4572
SMILES	O=C(NC2=NOC(C(C)(C)C(F)(F)F)=C2)NC1=CC=CC(OC4=C3C=C(OC)C(OC)=CC3=NC=N4)=C1
UNII	78I4VEX88N
Synonyms	1-(3-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea, 1-(3-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea hydrochloride, CEP-32496, CEP-32496, 1188910-76-0, Agerafenib, CEP 32496, UNII-78I4VEX88N, 78I4VEX88N, RXDX-105, 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea, CHEMBL2029988, CEP32496, 1-[3-[(6,7-Dimethoxyquinazolin-4-yl)oxy]phenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl]urea, 1-(3-((6,7-dimethoxyquinazolin-4-yl)oxy)phenyl)-3-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea, CEP 32496 free base, CEP-32496 free base, CEP-32496 (free base), GTPL7880, SCHEMBL1015932, HMS3653J19, BCP16304, EX-A1481, 2310AH, BDBM50382959, MFCD22124524, s8015, ZINC43207440, AKOS023600525, AKOS032949984, CS-1115, SB20796, CEP-32496(RXDX-105), NCGC00386234-03, AC-30297, AC013773, AK175496, BC600748, HY-15200, SW220118-1, Q-4110, 1-(3-(6,7-Dimethoxyquinazolin-4-yloxy)phenyl)-3-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea, Urea, N-[3-[(6,7-dimethoxy-4-quinazolinyl)oxy]phenyl]-N-[5-(2,2,2-trifluoro-1,1-dimethylethyl)-3-isoxazolyl]-, C24H22F3N5O5, 1188910-76-0 (free base), A1413, A13772,

Complexity	776
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	517.157g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	517.465g/mol
Monoisotopic Mass	517.157g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	121A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5

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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