(E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C106H97ClF6N24O12S — CID 160875597

About (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

(E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 160875597) has the molecular formula C106H97ClF6N24O12S and a molecular weight of 2080.61 g/mol. Its IUPAC name is (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 160875597
• Molecular Formula: C106H97ClF6N24O12S
• Molecular Weight: 2080.61 g/mol
• Exact Mass: 2078.70
• IUPAC Name: (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C/C=C/C(=O)c1cccc(Oc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCCS(C)(=O)=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O[C@H]4CCOC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2ncc(F)c(NCc3ccc(C(F)(F)F)nc3)n2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3)ncc2C)c1
• InChI: InChI=1S/C23H23ClFN5O4S.C22H21FN6O3.C21H19N3O2.C20H16F4N6O.C20H18N4O2/c1-3-21(31)27-15-6-4-7-16(12-15)28-22-19(25)14-26-23(30-22)29-17-8-9-18(24)20(13-17)34-10-5-11-35(2,32)33;1-2-19(30)26-14-4-3-5-15(10-14)27-21-18(23)12-25-22(29-21)28-16-6-7-20(24-11-16)32-17-8-9-31-13-17;1-3-8-19(25)16-9-7-12-18(13-16)26-20-15(2)14-22-21(24-20)23-17-10-5-4-6-11-17;1-2-17(31)28-13-4-3-5-14(8-13)29-19-27-11-15(21)18(30-19)26-10-12-6-7-16(25-9-12)20(22,23)24;1-3-18(25)22-16-10-7-11-17(12-16)26-19-14(2)13-21-20(24-19)23-15-8-5-4-6-9-15/h3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,27,31)(H2,26,28,29,30);2-7,10-12,17H,1,8-9,13H2,(H,26,30)(H2,25,27,28,29);3-14H,1-2H3,(H,22,23,24);2-9,11H,1,10H2,(H,28,31)(H2,26,27,29,30);3-13H,1H2,2H3,(H,22,25)(H,21,23,24)/b;;8-3+;;/t;17-;;;/m.0.../s1
• InChIKey: SMIRMFUPKCFGBN-RFNFPGGMSA-N
• XLogP: 22.52
• TPSA: 464.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.61
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 160875597) is (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C/C=C/C(=O)c1cccc(Oc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCCS(C)(=O)=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O[C@H]4CCOC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2ncc(F)c(NCc3ccc(C(F)(F)F)nc3)n2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3)ncc2C)c1.

What is the InChIKey of (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is SMIRMFUPKCFGBN-RFNFPGGMSA-N. The full InChI is InChI=1S/C23H23ClFN5O4S.C22H21FN6O3.C21H19N3O2.C20H16F4N6O.C20H18N4O2/c1-3-21(31)27-15-6-4-7-16(12-15)28-22-19(25)14-26-23(30-22)29-17-8-9-18(24)20(13-17)34-10-5-11-35(2,32)33;1-2-19(30)26-14-4-3-5-15(10-14)27-21-18(23)12-25-22(29-21)28-16-6-7-20(24-11-16)32-17-8-9-31-13-17;1-3-8-19(25)16-9-7-12-18(13-16)26-20-15(2)14-22-21(24-20)23-17-10-5-4-6-11-17;1-2-17(31)28-13-4-3-5-14(8-13)29-19-27-11-15(21)18(30-19)26-10-12-6-7-16(25-9-12)20(22,23)24;1-3-18(25)22-16-10-7-11-17(12-16)26-19-14(2)13-21-20(24-19)23-15-8-5-4-6-9-15/h3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,27,31)(H2,26,28,29,30);2-7,10-12,17H,1,8-9,13H2,(H,26,30)(H2,25,27,28,29);3-14H,1-2H3,(H,22,23,24);2-9,11H,1,10H2,(H,28,31)(H2,26,27,29,30);3-13H,1H2,2H3,(H,22,25)(H,21,23,24)/b;;8-3+;;/t;17-;;;/m.0.../s1.

What are the key properties of (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

(E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2080.61 g/mol, XLogP of 22.52, 38 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]but-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(3-methylsulfonylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 160875597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).