N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one

C114H113F9N24O17 — CID 160977759

About N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one

N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one (PubChem CID 160977759) has the molecular formula C114H113F9N24O17 and a molecular weight of 2262.29 g/mol. Its IUPAC name is N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one
• PubChem CID: 160977759
• Molecular Formula: C114H113F9N24O17
• Molecular Weight: 2262.29 g/mol
• Exact Mass: 2260.86
• IUPAC Name: N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)(C)CO)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)CO)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(O)CO)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(O)CO)cc3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3ccc(CC(=O)C=C(C)C)cc3)n2)cc1F
• InChI: InChI=1S/C25H26F2N4O3.C23H23F2N5O3.C22H21F2N5O4.C22H21F2N5O3.C22H22FN5O4/c1-16(2)12-20(32)13-17-4-6-18(7-5-17)29-24-22(27)15-28-25(31-24)30-19-8-9-23(21(26)14-19)34-11-10-33-3;1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-19(17(24)11-16)33-23(2,3)13-31;1-2-20(32)26-13-4-3-5-14(8-13)27-21-18(24)10-25-22(29-21)28-15-6-7-19(17(23)9-15)33-12-16(31)11-30;1-3-20(31)26-14-5-4-6-15(9-14)27-21-18(24)11-25-22(29-21)28-16-7-8-19(17(23)10-16)32-13(2)12-30;1-2-20(31)25-15-4-3-5-16(10-15)26-21-19(23)11-24-22(28-21)27-14-6-8-18(9-7-14)32-13-17(30)12-29/h4-9,12,14-15H,10-11,13H2,1-3H3,(H2,28,29,30,31);4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30);2-10,16,30-31H,1,11-12H2,(H,26,32)(H2,25,27,28,29);3-11,13,30H,1,12H2,2H3,(H,26,31)(H2,25,27,28,29);2-11,17,29-30H,1,12-13H2,(H,25,31)(H2,24,26,27,28)
• InChIKey: SZCGFIYZHJIDAT-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 559.43 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 49
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2262.29
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	20
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-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one?

The IUPAC name of N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one (CID 160977759) is N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one.

What is the SMILES notation for N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one?

The canonical SMILES for N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)(C)CO)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)CO)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(O)CO)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(O)CO)cc3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3ccc(CC(=O)C=C(C)C)cc3)n2)cc1F.

What is the InChIKey of N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one?

The InChIKey is SZCGFIYZHJIDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3.C23H23F2N5O3.C22H21F2N5O4.C22H21F2N5O3.C22H22FN5O4/c1-16(2)12-20(32)13-17-4-6-18(7-5-17)29-24-22(27)15-28-25(31-24)30-19-8-9-23(21(26)14-19)34-11-10-33-3;1-4-20(32)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-19(17(24)11-16)33-23(2,3)13-31;1-2-20(32)26-13-4-3-5-14(8-13)27-21-18(24)10-25-22(29-21)28-15-6-7-19(17(23)9-15)33-12-16(31)11-30;1-3-20(31)26-14-5-4-6-15(9-14)27-21-18(24)11-25-22(29-21)28-16-7-8-19(17(23)10-16)32-13(2)12-30;1-2-20(31)25-15-4-3-5-16(10-15)26-21-19(23)11-24-22(28-21)27-14-6-8-18(9-7-14)32-13-17(30)12-29/h4-9,12,14-15H,10-11,13H2,1-3H3,(H2,28,29,30,31);4-12,31H,1,13H2,2-3H3,(H,27,32)(H2,26,28,29,30);2-10,16,30-31H,1,11-12H2,(H,26,32)(H2,25,27,28,29);3-11,13,30H,1,12H2,2H3,(H,26,31)(H2,25,27,28,29);2-11,17,29-30H,1,12-13H2,(H,25,31)(H2,24,26,27,28).

What are the key properties of N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one?

N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one has a molecular weight of 2262.29 g/mol, XLogP of 20.05, 49 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-(1-hydroxypropan-2-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-methylpent-3-en-2-one is sourced from PubChem (CID 160977759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).