N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C107H96ClF10N23O11S — CID 161472766

About N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 161472766) has the molecular formula C107H96ClF10N23O11S and a molecular weight of 2137.59 g/mol. Its IUPAC name is N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 161472766
• Molecular Formula: C107H96ClF10N23O11S
• Molecular Weight: 2137.59 g/mol
• Exact Mass: 2135.69
• IUPAC Name: N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: C=CC(=O)NCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3)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/C23H21F3N4O2.C22H20F3N5O2.C22H23N5O3S.C21H17ClF3N5O2.C19H15FN4O2/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;1-3-19(31)26-12-14-6-4-7-15(10-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-8-5-9-17(11-16)32-2;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;1-3-18(31)29-17-10-13(7-8-16(17)22)27-19-15(21(23,24)25)11-26-20(30-19)28-12-5-4-6-14(9-12)32-2;1-2-17(25)22-14-9-6-10-15(11-14)26-18-16(20)12-21-19(24-18)23-13-7-4-3-5-8-13/h4-13H,1-3H3,(H2,27,28,29,30);3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);4-13H,1-3H3,(H2,23,29,30)(H2,24,25,26,27);3-11H,1H2,2H3,(H,29,31)(H2,26,27,28,30);2-12H,1H2,(H,22,25)(H,21,23,24)
• InChIKey: WDHPOSBRTJMGBG-UHFFFAOYSA-N
• XLogP: 25.05
• TPSA: 455.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2137.59
LogP ≤ 5	25.05
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 161472766) is N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is C=CC(=O)NCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3)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 N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is WDHPOSBRTJMGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2.C22H20F3N5O2.C22H23N5O3S.C21H17ClF3N5O2.C19H15FN4O2/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;1-3-19(31)26-12-14-6-4-7-15(10-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-8-5-9-17(11-16)32-2;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;1-3-18(31)29-17-10-13(7-8-16(17)22)27-19-15(21(23,24)25)11-26-20(30-19)28-12-5-4-6-14(9-12)32-2;1-2-17(25)22-14-9-6-10-15(11-14)26-18-16(20)12-21-19(24-18)23-13-7-4-3-5-8-13/h4-13H,1-3H3,(H2,27,28,29,30);3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);4-13H,1-3H3,(H2,23,29,30)(H2,24,25,26,27);3-11H,1H2,2H3,(H,29,31)(H2,26,27,28,30);2-12H,1H2,(H,22,25)(H,21,23,24).

What are the key properties of N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?

N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 2137.59 g/mol, XLogP of 25.05, 35 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 161472766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).