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

C89H95F12N17O11S7 — CID 159549403

IUPACN-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESC=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2cccc(NS(C)(=O)=O)c2)ncc1C(F)(F)F.C=S(C)(=O)c1cccc(CCc2nc(Nc3cc(OC)ccc3C)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3cccc(NS(C)(=O)=O)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O2S.C22H25F3N6O3S2.2C22H23F3N4O3S2/c1-15-8-10-17(31-2)13-21(15)29-22-27-14-19(23(24,25)26)20(28-22)11-9-16-6-5-7-18(12-16)32(3,4)30;1-31(35(2,3)32)20-15(7-6-12-26-20)10-11-19-18(22(23,24)25)14-27-21(29-19)28-16-8-5-9-17(13-16)30-36(4,33)34;1-33(2,30)18-9-4-6-15(12-18)10-11-20-19(22(23,24)25)14-26-21(28-20)27-16-7-5-8-17(13-16)29-34(3,31)32;1-33(2,30)18-6-4-5-15(13-18)7-12-20-19(22(23,24)25)14-26-21(28-20)27-16-8-10-17(11-9-16)29-34(3,31)32/h5-8,10,12-14H,3,9,11H2,1-2,4H3,(H,27,28,29);5-9,12-14,30H,2,10-11H2,1,3-4H3,(H,27,28,29);4-9,12-14,29H,1,10-11H2,2-3H3,(H,26,27,28);4-6,8-11,13-14,29H,1,7,12H2,2-3H3,(H,26,27,28)
InChIKeyMFEYNQDVSUGERZ-UHFFFAOYSA-N
MW2031.29 g/mol
LogP16.74
Rot. Bonds32

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

N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 159549403) has the molecular formula C89H95F12N17O11S7 and a molecular weight of 2031.29 g/mol. Its IUPAC name is N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID159549403
Molecular FormulaC89H95F12N17O11S7
Molecular Weight2031.29 g/mol
Exact Mass2029.53
IUPAC NameN-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESC=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2cccc(NS(C)(=O)=O)c2)ncc1C(F)(F)F.C=S(C)(=O)c1cccc(CCc2nc(Nc3cc(OC)ccc3C)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3cccc(NS(C)(=O)=O)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O2S.C22H25F3N6O3S2.2C22H23F3N4O3S2/c1-15-8-10-17(31-2)13-21(15)29-22-27-14-19(23(24,25)26)20(28-22)11-9-16-6-5-7-18(12-16)32(3,4)30;1-31(35(2,3)32)20-15(7-6-12-26-20)10-11-19-18(22(23,24)25)14-27-21(29-19)28-16-8-5-9-17(13-16)30-36(4,33)34;1-33(2,30)18-9-4-6-15(12-18)10-11-20-19(22(23,24)25)14-26-21(28-20)27-16-7-5-8-17(13-16)29-34(3,31)32;1-33(2,30)18-6-4-5-15(13-18)7-12-20-19(22(23,24)25)14-26-21(28-20)27-16-8-10-17(11-9-16)29-34(3,31)32/h5-8,10,12-14H,3,9,11H2,1-2,4H3,(H,27,28,29);5-9,12-14,30H,2,10-11H2,1,3-4H3,(H,27,28,29);4-9,12-14,29H,1,10-11H2,2-3H3,(H,26,27,28);4-6,8-11,13-14,29H,1,7,12H2,2-3H3,(H,26,27,28)
InChIKeyMFEYNQDVSUGERZ-UHFFFAOYSA-N
XLogP16.74
TPSA383.39 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002031.29
LogP ≤ 516.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Related Compounds

16-[(Amino-methyl-oxo-lambda6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
CID 123875052
N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one
CID 157334429
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzenesulfonamide;N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-2,2-difluoropropane-1-sulfonamide;N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-2-methylpropane-1-sulfonamide;N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]propane-1-sulfonamide;N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]thiophene-2-sulfonamide
CID 157387662
N-(2-chlorophenyl)-4-[2-[3-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-(2-chlorophenyl)-4-[2-[2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-(5-methoxy-2-methylphenyl)-4-[2-[2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-(2-methoxyphenyl)-4-[2-[3-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-(2-methoxyphenyl)-4-[2-[2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 159039818
5-[6-[1-(benzenesulfonyl)cyclobutyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 159273083
5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine;5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetaldehyde
CID 160814904
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide;N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyridin-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide;2-methylpyridine;N-methyl-3-pyridin-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 168429002
6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-fluoro-2-methoxyphenyl)-N-[6-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-fluoro-2-methoxyphenyl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-fluoro-2-methoxyphenyl)-N-[4-(methylsulfonylmethyl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 173657096
5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-(difluoromethoxy)-2-N-[2-methoxy-5-methyl-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158719686
4,6-dibenzyl-N-(3-methoxyphenyl)-1,3,5-triazin-2-amine;4,6-dibenzyl-N-(3-methylsulfanylphenyl)-1,3,5-triazin-2-amine;4,6-dibenzyl-N-pyridin-2-yl-1,3,5-triazin-2-amine;4,6-dibenzyl-N-pyridin-4-yl-1,3,5-triazin-2-amine
CID 159810413
2-(2-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]-4-N-pyridin-4-ylquinazoline-4,6-diamine;2-(2-fluorophenyl)-N-(3-methoxyphenyl)quinazolin-4-amine;2-(2-fluorophenyl)-N-(4-methoxyphenyl)quinazolin-4-amine;2-(2-fluorophenyl)-6-N-[(4-methylsulfanylphenyl)methyl]-4-N-pyridin-4-ylquinazoline-4,6-diamine;2-(2-fluorophenyl)-4-N-pyridin-4-ylquinazoline-4,7-diamine;2-(2-fluorophenyl)-N-pyrimidin-4-ylquinazolin-4-amine
CID 159821669
6-(4-fluoro-2-methoxyphenyl)-N-[6-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-fluoro-2-methoxyphenyl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine
CID 159912792

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide (CID 159549403) is N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide is C=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2cccc(NS(C)(=O)=O)c2)ncc1C(F)(F)F.C=S(C)(=O)c1cccc(CCc2nc(Nc3cc(OC)ccc3C)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3cccc(NS(C)(=O)=O)c3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is MFEYNQDVSUGERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S.C22H25F3N6O3S2.2C22H23F3N4O3S2/c1-15-8-10-17(31-2)13-21(15)29-22-27-14-19(23(24,25)26)20(28-22)11-9-16-6-5-7-18(12-16)32(3,4)30;1-31(35(2,3)32)20-15(7-6-12-26-20)10-11-19-18(22(23,24)25)14-27-21(29-19)28-16-8-5-9-17(13-16)30-36(4,33)34;1-33(2,30)18-9-4-6-15(12-18)10-11-20-19(22(23,24)25)14-26-21(28-20)27-16-7-5-8-17(13-16)29-34(3,31)32;1-33(2,30)18-6-4-5-15(13-18)7-12-20-19(22(23,24)25)14-26-21(28-20)27-16-8-10-17(11-9-16)29-34(3,31)32/h5-8,10,12-14H,3,9,11H2,1-2,4H3,(H,27,28,29);5-9,12-14,30H,2,10-11H2,1,3-4H3,(H,27,28,29);4-9,12-14,29H,1,10-11H2,2-3H3,(H,26,27,28);4-6,8-11,13-14,29H,1,7,12H2,2-3H3,(H,26,27,28).
What are the key properties of N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 2031.29 g/mol, XLogP of 16.74, 32 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methylphenyl)-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 159549403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).