N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C126H116ClF9N32O12S — CID 158724170

About N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158724170) has the molecular formula C126H116ClF9N32O12S and a molecular weight of 2509.03 g/mol. Its IUPAC name is N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 158724170
• Molecular Formula: C126H116ClF9N32O12S
• Molecular Weight: 2509.03 g/mol
• Exact Mass: 2506.87
• IUPAC Name: N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)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(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2ncc(F)c(NCc3ccc(C(F)(F)F)nc3)n2)c1
• InChI: InChI=1S/C23H23ClFN5O4S.C22H21FN6O3.C21H18F3N5O2.C21H21N5O.C20H16F4N6O.C19H17N5O/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;1-3-18(30)26-14-6-4-7-15(10-14)27-19-13(2)12-25-20(29-19)28-16-8-5-9-17(11-16)31-21(22,23)24;1-3-19(27)22-14-16-9-11-18(12-10-16)24-20-15(2)13-23-21(26-20)25-17-7-5-4-6-8-17;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)22-15-7-6-13(2)17(11-15)24-19-21-10-8-16(23-19)14-5-4-9-20-12-14/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);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);2-9,11H,1,10H2,(H,28,31)(H2,26,27,29,30);3-12H,1H2,2H3,(H,22,25)(H,21,23,24)/t;17-;;;;/m.0..../s1
• InChIKey: IKHALYAEZAULCF-RGYHURKMSA-N
• XLogP: 26.08
• TPSA: 571.34 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 38
• Rotatable Bonds: 45
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2509.03
LogP ≤ 5	26.08
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	38

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 N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158724170) is N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)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(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2ncc(F)c(NCc3ccc(C(F)(F)F)nc3)n2)c1.

What is the InChIKey of N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is IKHALYAEZAULCF-RGYHURKMSA-N. The full InChI is InChI=1S/C23H23ClFN5O4S.C22H21FN6O3.C21H18F3N5O2.C21H21N5O.C20H16F4N6O.C19H17N5O/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;1-3-18(30)26-14-6-4-7-15(10-14)27-19-13(2)12-25-20(29-19)28-16-8-5-9-17(11-16)31-21(22,23)24;1-3-19(27)22-14-16-9-11-18(12-10-16)24-20-15(2)13-23-21(26-20)25-17-7-5-4-6-8-17;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)22-15-7-6-13(2)17(11-15)24-19-21-10-8-16(23-19)14-5-4-9-20-12-14/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);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);2-9,11H,1,10H2,(H,28,31)(H2,26,27,29,30);3-12H,1H2,2H3,(H,22,25)(H,21,23,24)/t;17-;;;;/m.0..../s1.

What are the key properties of N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2509.03 g/mol, XLogP of 26.08, 45 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158724170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).