8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol

C51H48BBrF2N12O5 — CID 158071934

About 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol

8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol (PubChem CID 158071934) has the molecular formula C51H48BBrF2N12O5 and a molecular weight of 1037.74 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;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol.

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;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol
• PubChem CID: 158071934
• Molecular Formula: C51H48BBrF2N12O5
• Molecular Weight: 1037.74 g/mol
• Exact Mass: 1036.31
• IUPAC Name: 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol
• SMILES: CCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(CO)nc3)c2n1.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1
• InChI: InChI=1S/C22H17FN6O2.C16H11BrFN5O.C13H20BNO2/c1-24-20-11-29-21(28-20)16(13-2-3-14(12-30)25-8-13)9-26-22(29)27-10-17-15-6-7-31-19(15)5-4-18(17)23;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;1-6-11-8-7-10(9-15-11)14-16-12(2,3)13(4,5)17-14/h2-5,8-9,11,30H,6-7,10,12H2,(H,26,27);2-3,7-8H,4-6H2,(H,20,21);7-9H,6H2,1-5H3
• InChIKey: FLXSGHVVZZGOIG-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 176.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.74
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?

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;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol (CID 158071934) is 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol.

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;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?

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;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol is CCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(CO)nc3)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;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?

The InChIKey is FLXSGHVVZZGOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2.C16H11BrFN5O.C13H20BNO2/c1-24-20-11-29-21(28-20)16(13-2-3-14(12-30)25-8-13)9-26-22(29)27-10-17-15-6-7-31-19(15)5-4-18(17)23;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;1-6-11-8-7-10(9-15-11)14-16-12(2,3)13(4,5)17-14/h2-5,8-9,11,30H,6-7,10,12H2,(H,26,27);2-3,7-8H,4-6H2,(H,20,21);7-9H,6H2,1-5H3.

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;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?

8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol has a molecular weight of 1037.74 g/mol, XLogP of 9.19, 10 rotatable bonds, 3 hydrogen bond donors, and 15 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;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 158071934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).