AG000K80

1232416-25-9 | 2-Pyrazinamine, 3-[3-[4-[(methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-

AG000K80

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CAS Number	1232416-25-9
Catalog Number	AG000K80(AGN-PC-0WCXV4)
Chemical Name	2-Pyrazinamine, 3-[3-[4-[(methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-
IUPAC Name	3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
InChI	InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
InChI Key	JZCWLJDSIRUGIN-UHFFFAOYSA-N
MDL Number	MFCD27976794
Molecular Formula	C24H25N5O3S
Molecular Weight	463.5520
SMILES	Nc1c(nc(cn1)c1ccc(cc1)S(=O)(=O)C(C)C)c1cc(no1)c1ccc(cc1)CNC
UNII	L423PRV3V3
Synonyms	VE-822, VX-970, VE-822, 1232416-25-9, Berzosertib, VX-970, VE822, VE 822, UNII-L423PRV3V3, L423PRV3V3, 5-(4-(isopropylsulfonyl)phenyl)-3-(3-(4-((methylamino)methyl)phenyl)isoxazol-5-yl)pyrazin-2-amine, AK174892, 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine, 2-Pyrazinamine, 3-(3-(4-((methylamino)methyl)phenyl)-5-isoxazolyl)-5-(4-((1-methylethyl)sulfonyl)phenyl)-, 2-Pyrazinamine, 3-[3-[4-[(methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-, 3-[3-[4-[(Methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-2-pyrazinamine, Berzosertib [USAN], Berzosertib (USAN/INN), Berzosertib (VE-822), AGN-PC-0CXKB3, GTPL8003, SCHEMBL3061890, CHEMBL3989870, EX-A529, CHEBI:131166, HMS3653C05, VX970, AOB87712, BCP07948, 2789AH, BDBM50226746, MFCD27976794, s7102, ZINC96170459, AKOS025404905, CS-1861, DB11794, SB17265, KS-00001D76, NCGC00386313-07, AS-17041, BC600537, DA-46989, HY-13902, QC-10953, AB0098627, FT-0700136, SW220202-1, A13289, D11148, 3-(3-{4-[(METHYLAMINO)METHYL]PHENYL}-1,2-OXAZOL-5-YL)-5-[4-(PROPANE-2-SULFONYL)PHENYL]PYRAZIN-2-AMINE, 5-(4-isopropylsulfonylphenyl)-3-[3-[4-(methylaminomethyl)phenyl]isoxazol-5-yl]pyrazin-2-amine, D0H6GI, C24H25N5O3S, ACN-029396, B1383, C000598331, 5-(4-(isopropylsulfonyl)phenyl)-3-(3-(4-((methylamino)methyl)phenyl)isoxazol-5-yl)pyrazin-2-amine(VE-822),

Complexity	714
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	463.168g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	463.556g/mol
Monoisotopic Mass	463.168g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	132A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

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