1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

C117H109F3N30O16 — CID 158709574

About 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 158709574) has the molecular formula C117H109F3N30O16 and a molecular weight of 2248.35 g/mol. Its IUPAC name is 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
• PubChem CID: 158709574
• Molecular Formula: C117H109F3N30O16
• Molecular Weight: 2248.35 g/mol
• Exact Mass: 2246.86
• IUPAC Name: 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
• SMILES: C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCO)nc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5c(c4)CC(=O)N5)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc4c(c3)N(C)CCO4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)N(C)CCO4)ncc2F)c1
• InChI: InChI=1S/C25H22N6O4.C24H24N6O5.C23H19FN6O3.C23H23FN6O2.C22H21FN6O2/c1-3-23(34)31-8-9-35-21-7-5-17(12-20(21)31)27-24-18(14(2)32)13-26-25(30-24)28-16-4-6-19-15(10-16)11-22(33)29-19;1-3-22(33)30-8-10-34-20-6-4-16(12-19(20)30)27-23-18(15(2)32)14-26-24(29-23)28-17-5-7-21(25-13-17)35-11-9-31;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17;1-4-21(31)26-15-6-5-7-17(12-15)30(3)22-18(24)14-25-23(28-22)27-16-8-9-20-19(13-16)29(2)10-11-32-20;1-3-20(30)25-14-5-4-6-15(11-14)26-21-17(23)13-24-22(28-21)27-16-7-8-19-18(12-16)29(2)9-10-31-19/h3-7,10,12-13H,1,8-9,11H2,2H3,(H,29,33)(H2,26,27,28,30);3-7,12-14,31H,1,8-11H2,2H3,(H2,26,27,28,29);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29);4-9,12-14H,1,10-11H2,2-3H3,(H,26,31)(H,25,27,28);3-8,11-13H,1,9-10H2,2H3,(H,25,30)(H2,24,26,27,28)
• InChIKey: IINZEEMTCIJPOB-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 546.86 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 39
• Rotatable Bonds: 32
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2248.35
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?

The IUPAC name of 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one (CID 158709574) is 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one.

What is the SMILES notation for 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?

The canonical SMILES for 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one is C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCO)nc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5c(c4)CC(=O)N5)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc4c(c3)N(C)CCO4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)N(C)CCO4)ncc2F)c1.

What is the InChIKey of 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?

The InChIKey is IINZEEMTCIJPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4.C24H24N6O5.C23H19FN6O3.C23H23FN6O2.C22H21FN6O2/c1-3-23(34)31-8-9-35-21-7-5-17(12-20(21)31)27-24-18(14(2)32)13-26-25(30-24)28-16-4-6-19-15(10-16)11-22(33)29-19;1-3-22(33)30-8-10-34-20-6-4-16(12-19(20)30)27-23-18(15(2)32)14-26-24(29-23)28-17-5-7-21(25-13-17)35-11-9-31;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17;1-4-21(31)26-15-6-5-7-17(12-15)30(3)22-18(24)14-25-23(28-22)27-16-8-9-20-19(13-16)29(2)10-11-32-20;1-3-20(30)25-14-5-4-6-15(11-14)26-21-17(23)13-24-22(28-21)27-16-7-8-19-18(12-16)29(2)9-10-31-19/h3-7,10,12-13H,1,8-9,11H2,2H3,(H,29,33)(H2,26,27,28,30);3-7,12-14,31H,1,8-11H2,2H3,(H2,26,27,28,29);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29);4-9,12-14H,1,10-11H2,2-3H3,(H,26,31)(H,25,27,28);3-8,11-13H,1,9-10H2,2H3,(H,25,30)(H2,24,26,27,28).

What are the key properties of 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?

1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 2248.35 g/mol, XLogP of 18.06, 32 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 158709574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).