5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde

C41H41BBrFN8O9 — CID 157108918

About 5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde

5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde (PubChem CID 157108918) has the molecular formula C41H41BBrFN8O9 and a molecular weight of 899.54 g/mol. Its IUPAC name is 5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde
• PubChem CID: 157108918
• Molecular Formula: C41H41BBrFN8O9
• Molecular Weight: 899.54 g/mol
• Exact Mass: 898.23
• IUPAC Name: 5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde
• SMILES: Cc1nc(C2OCCO2)ccc1B(O)O.Cc1nc(C=O)ccc1Br.OCCO.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C=O)nc3C)c2n1
• InChI: InChI=1S/C23H17FN6O2.C9H12BNO4.C7H6BrNO.C2H6O2/c1-13-15(4-3-14(12-31)28-13)18-10-27-23(30-11-21(25-2)29-22(18)30)26-9-17-16-7-8-32-20(16)6-5-19(17)24;1-6-7(10(12)13)2-3-8(11-6)9-14-4-5-15-9;1-5-7(8)3-2-6(4-10)9-5;3-1-2-4/h3-6,10-12H,7-9H2,1H3,(H,26,27);2-3,9,12-13H,4-5H2,1H3;2-4H,1H3;3-4H,1-2H2
• InChIKey: AGPTXOFJUPSAJA-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 228.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde (CID 157108918) is 5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde.

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

The canonical SMILES for 5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde is Cc1nc(C2OCCO2)ccc1B(O)O.Cc1nc(C=O)ccc1Br.OCCO.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C=O)nc3C)c2n1.

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

The InChIKey is AGPTXOFJUPSAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2.C9H12BNO4.C7H6BrNO.C2H6O2/c1-13-15(4-3-14(12-31)28-13)18-10-27-23(30-11-21(25-2)29-22(18)30)26-9-17-16-7-8-32-20(16)6-5-19(17)24;1-6-7(10(12)13)2-3-8(11-6)9-14-4-5-15-9;1-5-7(8)3-2-6(4-10)9-5;3-1-2-4/h3-6,10-12H,7-9H2,1H3,(H,26,27);2-3,9,12-13H,4-5H2,1H3;2-4H,1H3;3-4H,1-2H2.

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

5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde has a molecular weight of 899.54 g/mol, XLogP of 4.20, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-methylpyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-2-methyl-3-pyridinyl]boronic acid;ethane-1,2-diol;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 157108918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).