8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid

C50H45BBrF4N13O6 — CID 158764077

About 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid

8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid (PubChem CID 158764077) has the molecular formula C50H45BBrF4N13O6 and a molecular weight of 1090.70 g/mol. Its IUPAC name is 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid
• PubChem CID: 158764077
• Molecular Formula: C50H45BBrF4N13O6
• Molecular Weight: 1090.70 g/mol
• Exact Mass: 1089.28
• IUPAC Name: 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid
• SMILES: Cc1c(B(O)O)cnc(C2OCCO2)c1F.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(CN(C)C)c(F)c3C)c2n1.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1
• InChI: InChI=1S/C25H23F2N7O.C16H11BrFN5O.C9H11BFNO4/c1-14-16(9-29-20(23(14)27)12-33(3)4)18-11-31-25(34-13-22(28-2)32-24(18)34)30-10-17-15-7-8-35-21(15)6-5-19(17)26;1-19-14-8-23-15(22-14)11(17)7-21-16(23)20-6-10-9-4-5-24-13(9)3-2-12(10)18;1-5-6(10(13)14)4-12-8(7(5)11)9-15-2-3-16-9/h5-6,9,11,13H,7-8,10,12H2,1,3-4H3,(H,30,31);2-3,7-8H,4-6H2,(H,20,21);4,9,13-14H,2-3H2,1H3
• InChIKey: IPAQCHJDNBKXIS-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 199.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.70
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid?

The IUPAC name of 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid (CID 158764077) is 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid.

What is the SMILES notation for 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid?

The canonical SMILES for 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid is Cc1c(B(O)O)cnc(C2OCCO2)c1F.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(CN(C)C)c(F)c3C)c2n1.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1.

What is the InChIKey of 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid?

The InChIKey is IPAQCHJDNBKXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O.C16H11BrFN5O.C9H11BFNO4/c1-14-16(9-29-20(23(14)27)12-33(3)4)18-11-31-25(34-13-22(28-2)32-24(18)34)30-10-17-15-7-8-35-21(15)6-5-19(17)26;1-19-14-8-23-15(22-14)11(17)7-21-16(23)20-6-10-9-4-5-24-13(9)3-2-12(10)18;1-5-6(10(13)14)4-12-8(7(5)11)9-15-2-3-16-9/h5-6,9,11,13H,7-8,10,12H2,1,3-4H3,(H,30,31);2-3,7-8H,4-6H2,(H,20,21);4,9,13-14H,2-3H2,1H3.

What are the key properties of 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid?

8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid has a molecular weight of 1090.70 g/mol, XLogP of 7.52, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;8-[6-[(dimethylamino)methyl]-5-fluoro-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;[6-(1,3-dioxolan-2-yl)-5-fluoro-4-methyl-3-pyridinyl]boronic acid is sourced from PubChem (CID 158764077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).