8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid

C54H50BBrF2N12O8 — CID 158013446

About 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid

8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid (PubChem CID 158013446) has the molecular formula C54H50BBrF2N12O8 and a molecular weight of 1123.78 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;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic 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;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid
• PubChem CID: 158013446
• Molecular Formula: C54H50BBrF2N12O8
• Molecular Weight: 1123.78 g/mol
• Exact Mass: 1122.31
• IUPAC Name: 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(=O)O)nc3)c2n1.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1
• InChI: InChI=1S/C22H15FN6O3.C16H24BNO4.C16H11BrFN5O/c1-24-19-11-29-20(28-19)14(12-2-4-17(21(30)31)25-8-12)9-26-22(29)27-10-15-13-6-7-32-18(13)5-3-16(15)23;1-14(2,3)20-13(19)12-9-8-11(10-18-12)17-21-15(4,5)16(6,7)22-17;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/h2-5,8-9,11H,6-7,10H2,(H,26,27)(H,30,31);8-10H,1-7H3;2-3,7-8H,4-6H2,(H,20,21)
• InChIKey: FFEGIFCUEFVEOD-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 219.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.78
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
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;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic 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;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid (CID 158013446) is 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic 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;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic 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;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(=O)O)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;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid?

The InChIKey is FFEGIFCUEFVEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O3.C16H24BNO4.C16H11BrFN5O/c1-24-19-11-29-20(28-19)14(12-2-4-17(21(30)31)25-8-12)9-26-22(29)27-10-15-13-6-7-32-18(13)5-3-16(15)23;1-14(2,3)20-13(19)12-9-8-11(10-18-12)17-21-15(4,5)16(6,7)22-17;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/h2-5,8-9,11H,6-7,10H2,(H,26,27)(H,30,31);8-10H,1-7H3;2-3,7-8H,4-6H2,(H,20,21).

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;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid?

8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid has a molecular weight of 1123.78 g/mol, XLogP of 9.79, 10 rotatable bonds, 3 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;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158013446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).