N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C116H126F5N27O16 — CID 157141519

About N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 157141519) has the molecular formula C116H126F5N27O16 and a molecular weight of 2249.45 g/mol. Its IUPAC name is N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 157141519
• Molecular Formula: C116H126F5N27O16
• Molecular Weight: 2249.45 g/mol
• Exact Mass: 2247.98
• IUPAC Name: N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1
• InChI: InChI=1S/C25H28FN7O.C24H29FN6O3.C24H28FN5O4.C22H21FN4O5.C21H20FN5O3/c1-3-23(34)28-20-5-4-6-21(15-20)29-24-22(26)16-27-25(31-24)30-19-9-7-18(8-10-19)17-33-13-11-32(2)12-14-33;1-2-21(32)31-11-4-7-18(16-31)27-23-20(25)15-26-24(29-23)28-17-6-3-8-19(14-17)34-13-12-30-10-5-9-22(30)33;1-2-21(31)30-11-4-8-19(16-30)34-23-20(25)15-26-24(28-23)27-17-6-3-7-18(14-17)33-13-12-29-10-5-9-22(29)32;1-5-19(28)25-13-7-6-8-15(9-13)32-21-16(23)12-24-22(27-21)26-14-10-17(29-2)20(31-4)18(11-14)30-3;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/h3-10,15-16H,1,11-14,17H2,2H3,(H,28,34)(H2,27,29,30,31);2-3,6,8,14-15,18H,1,4-5,7,9-13,16H2,(H2,26,27,28,29);2-3,6-7,14-15,19H,1,4-5,8-13,16H2,(H,26,27,28);5-12H,1H2,2-4H3,(H,25,28)(H,24,26,27);4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)/t;18-;19-;;/m.11../s1
• InChIKey: AKFYYXFFTNRUAI-DRURJASDSA-N
• XLogP: 18.39
• TPSA: 483.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2249.45
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

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-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 157141519) is N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(OC)c(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-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is AKFYYXFFTNRUAI-DRURJASDSA-N. The full InChI is InChI=1S/C25H28FN7O.C24H29FN6O3.C24H28FN5O4.C22H21FN4O5.C21H20FN5O3/c1-3-23(34)28-20-5-4-6-21(15-20)29-24-22(26)16-27-25(31-24)30-19-9-7-18(8-10-19)17-33-13-11-32(2)12-14-33;1-2-21(32)31-11-4-7-18(16-31)27-23-20(25)15-26-24(29-23)28-17-6-3-8-19(14-17)34-13-12-30-10-5-9-22(30)33;1-2-21(31)30-11-4-8-19(16-30)34-23-20(25)15-26-24(28-23)27-17-6-3-7-18(14-17)33-13-12-29-10-5-9-22(29)32;1-5-19(28)25-13-7-6-8-15(9-13)32-21-16(23)12-24-22(27-21)26-14-10-17(29-2)20(31-4)18(11-14)30-3;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/h3-10,15-16H,1,11-14,17H2,2H3,(H,28,34)(H2,27,29,30,31);2-3,6,8,14-15,18H,1,4-5,7,9-13,16H2,(H2,26,27,28,29);2-3,6-7,14-15,19H,1,4-5,8-13,16H2,(H,26,27,28);5-12H,1H2,2-4H3,(H,25,28)(H,24,26,27);4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)/t;18-;19-;;/m.11../s1.

What are the key properties of N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 2249.45 g/mol, XLogP of 18.39, 43 rotatable bonds, 11 hydrogen bond donors, and 36 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-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;1-[2-[3-[[5-fluoro-4-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxypyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 157141519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).