AG004L9X

869288-64-2 | 3,4-DIHYDRO-6-[[4-[[[3-(METHYLSULFONYL)PHENYL]METHYL]AMINO]-5-(TRIFLUOROMETHYL)-PYRIMIDIN-2-YL]AMINO]-2(1H)-QUINOLINONE

AG004L9X

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CAS Number	869288-64-2
Catalog Number	AG004L9X(AGN-PC-00CNZ9)
Chemical Name	3,4-DIHYDRO-6-[[4-[[[3-(METHYLSULFONYL)PHENYL]METHYL]AMINO]-5-(TRIFLUOROMETHYL)-PYRIMIDIN-2-YL]AMINO]-2(1H)-QUINOLINONE
IUPAC Name	6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
InChI	InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)
InChI Key	HESLKTSGTIBHJU-UHFFFAOYSA-N
MDL Number	MFCD11519967
Molecular Formula	C22H20F3N5O3S
Molecular Weight	491.4861
SMILES	O=C1NC2=C(C=C(NC3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(=O)(C)=O)=C4)=N3)C=C2)CC1
Synonyms	6-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one, PF 228, PF 573,228, PF 573228, PF-228, PF-573,228, PF-573228, PF228 cpd, PF573,228, PF573228, 869288-64-2, PF-573228, PF 573228, PF573228, PF-228, CHEMBL514554, 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone, 6-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one, 3,4-DIHYDRO-6-[[4-[[[3-(METHYLSULFONYL)PHENYL]METHYL]AMINO]-5-(TRIFLUOROMETHYL)-PYRIMIDIN-2-YL]AMINO]-2(1H)-QUINOLINONE, 6-((4-((3-(Methylsulfonyl)benzyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-3,4-dihydroquinolin-2(1H)-one, 6-[4-(3-Methanesulfonyl-benzylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-3,4-dihydro-1H-quinolin-2-one, 6-((4-((3-(methanesulfonyl)benzyl)amino)-5-trifluoromethylpyrimidin-2-yl)amino)-3,4-dihydro-1h-quinolin-2-one, 6-[(4-((3-(Methanesulfonyl)benzyl)amino)-5-trifluoromethylpyrimidin-2-yl)amino]-3,4-dihydro-1H-quinolin-2-one, MLS006011194, SCHEMBL5212404, C22H20F3N5O3S, CHEBI:91446, CTK5F7396, AOB6346, DTXSID10469447, HESLKTSGTIBHJU-UHFFFAOYSA-N, HMS3262N09, HMS3651A08, BCP03672, EX-A2132, KS-00000XG6, Tox21_500864, 2638AH, BDBM50269948, MFCD11519967, s2013, ZINC35636073, AKOS024457500, CCG-222168, CS-3375, QC-7329, RL05385, SB19396, NCGC00261549-01, NCGC00263133-01, NCGC00263133-09, 4CA-1006, AK222680, BC600361, HY-10461, PF 573228 pound>>PF573228, SC-96660, SMR004702963, BCP0726000162, RT-015012, FT-0673652, SW220240-1, Z-3264, PF-573228, >=95% (HPLC), J-517968, 3,4-dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1h)-quinolinon, PF228 cpd, D02QAZ, cc-288, PF 228, CID11612883, CID 11612883, PF573,228, B1523, PF 573,228, PF-573,228, A11235, C521108, 2(1H)-Quinolinone, 3,4-dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-,

Complexity	822
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	491.124g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	491.489g/mol
Monoisotopic Mass	491.124g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	122A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

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