N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

C92H101F12N19O9S6 — CID 160639785

IUPACN,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2cccc(S(=O)(=O)N(C)C)c2)ncc1C(F)(F)F.C=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2ccccc2C)ncc1C(F)(F)F.C=S(C)(=O)c1cccc(CCc2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3cccc(S(=O)(=O)N(C)C)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O2S.C23H27F3N6O3S2.C23H25F3N4O3S2.C22H24F3N5OS/c1-31(2)22(32)17-9-11-18(12-10-17)29-23-28-15-20(24(25,26)27)21(30-23)13-8-16-6-5-7-19(14-16)34(3,4)33;1-31(2)37(34,35)18-10-6-9-17(14-18)29-22-28-15-19(23(24,25)26)20(30-22)12-11-16-8-7-13-27-21(16)32(3)36(4,5)33;1-30(2)35(32,33)19-10-6-8-17(14-19)28-22-27-15-20(23(24,25)26)21(29-22)12-11-16-7-5-9-18(13-16)34(3,4)31;1-15-8-5-6-10-18(15)28-21-27-14-17(22(23,24)25)19(29-21)12-11-16-9-7-13-26-20(16)30(2)32(3,4)31/h5-7,9-12,14-15H,3,8,13H2,1-2,4H3,(H,28,29,30);6-10,13-15H,4,11-12H2,1-3,5H3,(H,28,29,30);5-10,13-15H,3,11-12H2,1-2,4H3,(H,27,28,29);5-10,13-14H,3,11-12H2,1-2,4H3,(H,27,28,29)
InChIKeyRJAGLXYKEMSLOG-UHFFFAOYSA-N
MW2037.32 g/mol
LogP16.20
Rot. Bonds31

About N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 160639785) has the molecular formula C92H101F12N19O9S6 and a molecular weight of 2037.32 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID160639785
Molecular FormulaC92H101F12N19O9S6
Molecular Weight2037.32 g/mol
Exact Mass2035.62
IUPAC NameN,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2cccc(S(=O)(=O)N(C)C)c2)ncc1C(F)(F)F.C=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2ccccc2C)ncc1C(F)(F)F.C=S(C)(=O)c1cccc(CCc2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3cccc(S(=O)(=O)N(C)C)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O2S.C23H27F3N6O3S2.C23H25F3N4O3S2.C22H24F3N5OS/c1-31(2)22(32)17-9-11-18(12-10-17)29-23-28-15-20(24(25,26)27)21(30-23)13-8-16-6-5-7-19(14-16)34(3,4)33;1-31(2)37(34,35)18-10-6-9-17(14-18)29-22-28-15-19(23(24,25)26)20(30-22)12-11-16-8-7-13-27-21(16)32(3)36(4,5)33;1-30(2)35(32,33)19-10-6-8-17(14-19)28-22-27-15-20(23(24,25)26)21(29-22)12-11-16-7-5-9-18(13-16)34(3,4)31;1-15-8-5-6-10-18(15)28-21-27-14-17(22(23,24)25)19(29-21)12-11-16-9-7-13-26-20(16)30(2)32(3,4)31/h5-7,9-12,14-15H,3,8,13H2,1-2,4H3,(H,28,29,30);6-10,13-15H,4,11-12H2,1-3,5H3,(H,28,29,30);5-10,13-15H,3,11-12H2,1-2,4H3,(H,27,28,29);5-10,13-14H,3,11-12H2,1-2,4H3,(H,27,28,29)
InChIKeyRJAGLXYKEMSLOG-UHFFFAOYSA-N
XLogP16.20
TPSA346.85 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002037.32
LogP ≤ 516.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane
CID 142145466
6-[5-(Cyclopropyl-methylidene-oxo-lambda6-sulfanyl)-2-pyridinyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methyl(methylidene)-lambda4-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
CID 157212377
2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-fluoro-6-[2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide
CID 157272245
N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 157274772
N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 157674256
2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide
CID 158517286
4-[[4-[[(1S,2S)-2-(cyclopropanecarbonylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 159224604
1-(1,1-difluoroethyl)-3-methylbenzene;N,3-dimethylbenzamide;methane;3-methylbenzenesulfonamide;methyl-methylidene-(3-methylphenyl)-oxo-lambda6-sulfane;methyl-methylidene-(5-methyl-2-pyridinyl)-oxo-lambda6-sulfane;4-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;N,N,6-trimethylpyridin-2-amine;bis(1,3-xylene)
CID 159870868
6-(cyclohexylamino)-N-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-[4-[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]phenyl]pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-(2-methyl-4-methylsulfonylphenyl)pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-[4-methyl-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-quinolin-4-ylpyrimidine-4-carboxamide
CID 160167857
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one;4-[(E)-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxobut-1-en-2-yl]-N-cyclopropylbenzenesulfonamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 161024447
6-(cyclohexylamino)-N-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-[4-[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]phenyl]pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-[4-methyl-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-phenylpyrimidine-4-carboxamide;6-(cyclohexylamino)-N-quinolin-4-ylpyrimidine-4-carboxamide;methane
CID 161606835
2-[4-(Amino-methylidene-oxo-lambda6-sulfanyl)-2-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 162264090

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 160639785) is N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is C=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2cccc(S(=O)(=O)N(C)C)c2)ncc1C(F)(F)F.C=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2ccccc2C)ncc1C(F)(F)F.C=S(C)(=O)c1cccc(CCc2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3cccc(S(=O)(=O)N(C)C)c3)ncc2C(F)(F)F)c1.
What is the InChIKey of N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RJAGLXYKEMSLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2S.C23H27F3N6O3S2.C23H25F3N4O3S2.C22H24F3N5OS/c1-31(2)22(32)17-9-11-18(12-10-17)29-23-28-15-20(24(25,26)27)21(30-23)13-8-16-6-5-7-19(14-16)34(3,4)33;1-31(2)37(34,35)18-10-6-9-17(14-18)29-22-28-15-19(23(24,25)26)20(30-22)12-11-16-8-7-13-27-21(16)32(3)36(4,5)33;1-30(2)35(32,33)19-10-6-8-17(14-19)28-22-27-15-20(23(24,25)26)21(29-22)12-11-16-7-5-9-18(13-16)34(3,4)31;1-15-8-5-6-10-18(15)28-21-27-14-17(22(23,24)25)19(29-21)12-11-16-9-7-13-26-20(16)30(2)32(3,4)31/h5-7,9-12,14-15H,3,8,13H2,1-2,4H3,(H,28,29,30);6-10,13-15H,4,11-12H2,1-3,5H3,(H,28,29,30);5-10,13-15H,3,11-12H2,1-2,4H3,(H,27,28,29);5-10,13-14H,3,11-12H2,1-2,4H3,(H,27,28,29).
What are the key properties of N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 2037.32 g/mol, XLogP of 16.20, 31 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,N-dimethyl-3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;N,N-dimethyl-3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-N-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 160639785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).