N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one

C115H120F7N25O17S — CID 159742460

About N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one

N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one (PubChem CID 159742460) has the molecular formula C115H120F7N25O17S and a molecular weight of 2289.44 g/mol. Its IUPAC name is N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
• PubChem CID: 159742460
• Molecular Formula: C115H120F7N25O17S
• Molecular Weight: 2289.44 g/mol
• Exact Mass: 2287.89
• IUPAC Name: N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)C1.C=CC(=O)N1Cc2ccc(Nc3nc(Nc4cccc(OC)c4)ncc3C(F)(F)F)cc2C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3)ncc2F)c1
• InChI: InChI=1S/C25H27FN4O5S.C24H31FN6O3.C23H20F3N5O2.C22H22FN5O4.C21H20FN5O3/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;1-2-22(32)31-8-4-6-19(17-31)27-23-21(25)16-26-24(29-23)28-18-5-3-7-20(15-18)34-14-11-30-9-12-33-13-10-30;1-3-20(32)31-12-14-7-8-17(9-15(14)13-31)28-21-19(23(24,25)26)11-27-22(30-21)29-16-5-4-6-18(10-16)33-2;1-5-19(29)25-13-7-6-8-14(9-13)26-21-16(23)12-24-22(28-21)27-15-10-17(30-2)20(32-4)18(11-15)31-3;1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-15-8-9-17(29-2)18(11-15)30-3/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);2-3,5,7,15-16,19H,1,4,6,8-14,17H2,(H2,26,27,28,29);3-11H,1,12-13H2,2H3,(H2,27,28,29,30);5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28);4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)/t;19-;;;/m.1.../s1
• InChIKey: NCQAZRGFDHZKSG-HHZPVKHOSA-N
• XLogP: 20.29
• TPSA: 485.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2289.44
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

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-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?

The IUPAC name of N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one (CID 159742460) is N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one.

What is the SMILES notation for N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?

The canonical SMILES for N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one is C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)C1.C=CC(=O)N1Cc2ccc(Nc3nc(Nc4cccc(OC)c4)ncc3C(F)(F)F)cc2C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3)ncc2F)c1.

What is the InChIKey of N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?

The InChIKey is NCQAZRGFDHZKSG-HHZPVKHOSA-N. The full InChI is InChI=1S/C25H27FN4O5S.C24H31FN6O3.C23H20F3N5O2.C22H22FN5O4.C21H20FN5O3/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;1-2-22(32)31-8-4-6-19(17-31)27-23-21(25)16-26-24(29-23)28-18-5-3-7-20(15-18)34-14-11-30-9-12-33-13-10-30;1-3-20(32)31-12-14-7-8-17(9-15(14)13-31)28-21-19(23(24,25)26)11-27-22(30-21)29-16-5-4-6-18(10-16)33-2;1-5-19(29)25-13-7-6-8-14(9-13)26-21-16(23)12-24-22(28-21)27-15-10-17(30-2)20(32-4)18(11-15)31-3;1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-15-8-9-17(29-2)18(11-15)30-3/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);2-3,5,7,15-16,19H,1,4,6,8-14,17H2,(H2,26,27,28,29);3-11H,1,12-13H2,2H3,(H2,27,28,29,30);5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28);4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)/t;19-;;;/m.1.../s1.

What are the key properties of N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?

N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one has a molecular weight of 2289.44 g/mol, XLogP of 20.29, 44 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 159742460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).