1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C90H83F10N17O9S — CID 162206113

About 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 162206113) has the molecular formula C90H83F10N17O9S and a molecular weight of 1768.81 g/mol. Its IUPAC name is 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 162206113
• Molecular Formula: C90H83F10N17O9S
• Molecular Weight: 1768.81 g/mol
• Exact Mass: 1767.61
• IUPAC Name: 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: C=CC(=O)CCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C)c1.COc1cccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1
• InChI: InChI=1S/2C23H21F3N4O2.C22H18F4N4O2.C22H23N5O3S/c1-14(2)10-20(31)15-6-4-7-16(11-15)28-21-19(23(24,25)26)13-27-22(30-21)29-17-8-5-9-18(12-17)32-3;1-3-18(31)11-10-15-6-4-7-16(12-15)28-21-20(23(24,25)26)14-27-22(30-21)29-17-8-5-9-19(13-17)32-2;1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26;1-14(2)10-20(28)16-6-4-7-17(11-16)25-21-15(3)13-24-22(27-21)26-18-8-5-9-19(12-18)31(23,29)30/h4-13H,1-3H3,(H2,27,28,29,30);3-9,12-14H,1,10-11H2,2H3,(H2,27,28,29,30);3-12H,1-2H3,(H2,27,28,29,30);4-13H,1-3H3,(H2,23,29,30)(H2,24,25,26,27)
• InChIKey: ZSFBBNNOUKJWBE-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 355.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1768.81
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 162206113) is 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is C=CC(=O)CCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C)c1.COc1cccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.

What is the InChIKey of 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is ZSFBBNNOUKJWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21F3N4O2.C22H18F4N4O2.C22H23N5O3S/c1-14(2)10-20(31)15-6-4-7-16(11-15)28-21-19(23(24,25)26)13-27-22(30-21)29-17-8-5-9-18(12-17)32-3;1-3-18(31)11-10-15-6-4-7-16(12-15)28-21-20(23(24,25)26)14-27-22(30-21)29-17-8-5-9-19(13-17)32-2;1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26;1-14(2)10-20(28)16-6-4-7-17(11-16)25-21-15(3)13-24-22(27-21)26-18-8-5-9-19(12-18)31(23,29)30/h4-13H,1-3H3,(H2,27,28,29,30);3-9,12-14H,1,10-11H2,2H3,(H2,27,28,29,30);3-12H,1-2H3,(H2,27,28,29,30);4-13H,1-3H3,(H2,23,29,30)(H2,24,25,26,27).

What are the key properties of 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?

1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 1768.81 g/mol, XLogP of 22.04, 30 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162206113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).