ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C53H52BBrF2N10O8 — CID 159657524

About ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159657524) has the molecular formula C53H52BBrF2N10O8 and a molecular weight of 1085.77 g/mol. Its IUPAC name is ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 159657524
• Molecular Formula: C53H52BBrF2N10O8
• Molecular Weight: 1085.77 g/mol
• Exact Mass: 1084.32
• IUPAC Name: ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: C.CCOC(=O)c1cn2c(NCc3c(F)ccc4occc34)ncc(Br)c2n1.Cc1ncccc1-c1cnc(NCc2c(F)ccc3occc23)n2cc(C(=O)O)nc12.Cc1ncccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C22H16FN5O3.C18H14BrFN4O3.C12H18BNO2.CH4/c1-12-13(3-2-7-24-12)16-10-26-22(28-11-18(21(29)30)27-20(16)28)25-9-15-14-6-8-31-19(14)5-4-17(15)23;1-2-26-17(25)14-9-24-16(23-14)12(19)8-22-18(24)21-7-11-10-5-6-27-15(10)4-3-13(11)20;1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13;/h2-8,10-11H,9H2,1H3,(H,25,26)(H,29,30);3-6,8-9H,2,7H2,1H3,(H,21,22);6-8H,1-5H3;1H4
• InChIKey: MSJBXNQXSIABHE-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 218.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.77
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159657524) is ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is C.CCOC(=O)c1cn2c(NCc3c(F)ccc4occc34)ncc(Br)c2n1.Cc1ncccc1-c1cnc(NCc2c(F)ccc3occc23)n2cc(C(=O)O)nc12.Cc1ncccc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is MSJBXNQXSIABHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3.C18H14BrFN4O3.C12H18BNO2.CH4/c1-12-13(3-2-7-24-12)16-10-26-22(28-11-18(21(29)30)27-20(16)28)25-9-15-14-6-8-31-19(14)5-4-17(15)23;1-2-26-17(25)14-9-24-16(23-14)12(19)8-22-18(24)21-7-11-10-5-6-27-15(10)4-3-13(11)20;1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13;/h2-8,10-11H,9H2,1H3,(H,25,26)(H,29,30);3-6,8-9H,2,7H2,1H3,(H,21,22);6-8H,1-5H3;1H4.

What are the key properties of ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1085.77 g/mol, XLogP of 10.79, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-bromo-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159657524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).