bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide

C101H81F15N22O9S4 — CID 158685660

IUPACbis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
SMILESC.CCc1ccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2C)cc1.CNS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.CS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.FC(F)(F)Oc1ccc(Nc2cc(-c3cnn(Cc4ccc5ncsc5c4)c3)ncn2)cc1.FC(F)(F)Oc1ccc(Nc2cc(-c3cnn(Cc4ccc5ncsc5c4)c3)ncn2)cc1
InChIInChI=1S/2C22H15F3N6OS.C20H18F3N3O.C18H15F3N4O3S.C18H14F3N3O3S.CH4/c2*23-22(24,25)32-17-4-2-16(3-5-17)30-21-8-19(26-12-27-21)15-9-29-31(11-15)10-14-1-6-18-20(7-14)33-13-28-18;1-3-14-4-6-15(7-5-14)18-13(2)19(25-12-24-18)26-16-8-10-17(11-9-16)27-20(21,22)23;1-22-29(26,27)15-8-2-12(3-9-15)16-10-17(24-11-23-16)25-13-4-6-14(7-5-13)28-18(19,20)21;1-28(25,26)15-8-2-12(3-9-15)16-10-17(23-11-22-16)24-13-4-6-14(7-5-13)27-18(19,20)21;/h2*1-9,11-13H,10H2,(H,26,27,30);4-12H,3H2,1-2H3,(H,24,25,26);2-11,22H,1H3,(H,23,24,25);2-11H,1H3,(H,22,23,24);1H4
InChIKeyIFRWMXAYGDYZLJ-UHFFFAOYSA-N
MW2160.14 g/mol
LogP25.46
Rot. Bonds28

About bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide

bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 158685660) has the molecular formula C101H81F15N22O9S4 and a molecular weight of 2160.14 g/mol. Its IUPAC name is bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Namebis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
PubChem CID158685660
Molecular FormulaC101H81F15N22O9S4
Molecular Weight2160.14 g/mol
Exact Mass2158.52
IUPAC Namebis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
SMILESC.CCc1ccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2C)cc1.CNS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.CS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.FC(F)(F)Oc1ccc(Nc2cc(-c3cnn(Cc4ccc5ncsc5c4)c3)ncn2)cc1.FC(F)(F)Oc1ccc(Nc2cc(-c3cnn(Cc4ccc5ncsc5c4)c3)ncn2)cc1
InChIInChI=1S/2C22H15F3N6OS.C20H18F3N3O.C18H15F3N4O3S.C18H14F3N3O3S.CH4/c2*23-22(24,25)32-17-4-2-16(3-5-17)30-21-8-19(26-12-27-21)15-9-29-31(11-15)10-14-1-6-18-20(7-14)33-13-28-18;1-3-14-4-6-15(7-5-14)18-13(2)19(25-12-24-18)26-16-8-10-17(11-9-16)27-20(21,22)23;1-22-29(26,27)15-8-2-12(3-9-15)16-10-17(24-11-23-16)25-13-4-6-14(7-5-13)28-18(19,20)21;1-28(25,26)15-8-2-12(3-9-15)16-10-17(23-11-22-16)24-13-4-6-14(7-5-13)27-18(19,20)21;/h2*1-9,11-13H,10H2,(H,26,27,30);4-12H,3H2,1-2H3,(H,24,25,26);2-11,22H,1H3,(H,23,24,25);2-11H,1H3,(H,22,23,24);1H4
InChIKeyIFRWMXAYGDYZLJ-UHFFFAOYSA-N
XLogP25.46
TPSA376.93 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002160.14
LogP ≤ 525.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Analyze bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-6-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-amine;4,5-dimethyl-N-[6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-1,3-thiazol-2-amine;4-methyl-N-[6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-1,3-thiazol-2-amine;5-methyl-N-[6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-1,3-thiazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-6-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-amine;N-[4-(trifluoromethyl)phenyl]-6-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-amine
CID 159662883
bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide;6-[2-(2-morpholin-4-ylethyl)imidazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 161133777
bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;5-methyl-6-[2-(2-morpholin-4-ylethyl)imidazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 161420924
2-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-lambda6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-lambda6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
CID 158605884

Frequently Asked Questions

What is the IUPAC name of bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide (CID 158685660) is bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide is C.CCc1ccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2C)cc1.CNS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.CS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.FC(F)(F)Oc1ccc(Nc2cc(-c3cnn(Cc4ccc5ncsc5c4)c3)ncn2)cc1.FC(F)(F)Oc1ccc(Nc2cc(-c3cnn(Cc4ccc5ncsc5c4)c3)ncn2)cc1.
What is the InChIKey of bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is IFRWMXAYGDYZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H15F3N6OS.C20H18F3N3O.C18H15F3N4O3S.C18H14F3N3O3S.CH4/c2*23-22(24,25)32-17-4-2-16(3-5-17)30-21-8-19(26-12-27-21)15-9-29-31(11-15)10-14-1-6-18-20(7-14)33-13-28-18;1-3-14-4-6-15(7-5-14)18-13(2)19(25-12-24-18)26-16-8-10-17(11-9-16)27-20(21,22)23;1-22-29(26,27)15-8-2-12(3-9-15)16-10-17(24-11-23-16)25-13-4-6-14(7-5-13)28-18(19,20)21;1-28(25,26)15-8-2-12(3-9-15)16-10-17(23-11-22-16)24-13-4-6-14(7-5-13)27-18(19,20)21;/h2*1-9,11-13H,10H2,(H,26,27,30);4-12H,3H2,1-2H3,(H,24,25,26);2-11,22H,1H3,(H,23,24,25);2-11H,1H3,(H,22,23,24);1H4.
What are the key properties of bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 2160.14 g/mol, XLogP of 25.46, 28 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[1-(1,3-benzothiazol-6-ylmethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine);6-(4-ethylphenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;methane;6-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;N-methyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 158685660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).