AG0004UD

1015787-98-0 | 5-[(2,4-diaminopyrimidin-5-yl)oxy]-2-methoxy-4-(propan-2-yl)benzene-1-sulfonamide

AG0004UD

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CAS Number	1015787-98-0
Catalog Number	AG0004UD(AGN-PC-04QVN2)
Chemical Name	5-[(2,4-diaminopyrimidin-5-yl)oxy]-2-methoxy-4-(propan-2-yl)benzene-1-sulfonamide
IUPAC Name	5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide
InChI	InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)
InChI Key	HLWURFKMDLAKOD-UHFFFAOYSA-N
MDL Number	MFCD24539325
Molecular Formula	C14H19N5O4S
Molecular Weight	353.3968
SMILES	COC1=C(S(N)(=O)=O)C=C(OC2=C(N)N=C(N)N=C2)C(C(C)C)=C1
UNII	6K6L7E3F1L
Synonyms	AF-219, Gefapixant, AF-219, 1015787-98-0, MK-7264, UNII-6K6L7E3F1L, 6K6L7E3F1L, C14H19N5O4S, 5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide, Benzenesulfonamide, 5-((2,4-diamino-5-pyrimidinyl)oxy)-2-methoxy-4-(1-methylethyl)-, Benzenesulfonamide, 5-[(2,4-diamino-5-pyrimidinyl)oxy]-2-methoxy-4-(1-methylethyl)-, Gefapixant [USAN], GTPL9540, SCHEMBL1493905, CHEMBL3716057, HLWURFKMDLAKOD-UHFFFAOYSA-N, AF219, BCP26079, ZINC116342482, RG-1646, AF-219; MK-7264, Ro-4926219, HY-101588, RO4926219, CS-0021727, RO 4926219, J3.556.891C, R-1646, 2-Methoxy-4-isopropyl-5-(2,4-diamino-5-pyrimidinyloxy)benzenesulfonamide, 5-((2,4-diaminopyrimidin-5-yl)oxy)-4-isopropyl-2-methoxybenzenesulfonamide, 5-(2,4-diamino-pyrimidin-5-yloxy)-4-isopropyl-2-methoxy-benzenesulfonamide, 5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide, 5-((2,4-Diaminopyrimidin-5-yl)oxy)-2-methoxy-4-(propan-2-yl)benzenesulfonamide, 5-[(2,4-diaminopyrimidin-5-yl)oxy]-2-methoxy-4-(propan-2-yl)benzene-1-sulfonamide, AF9,

Complexity	512
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	353.116g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	353.397g/mol
Monoisotopic Mass	353.116g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	165A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
UN Code	\N

Certificate of Analysis

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