N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid

C₁₈H₁₇BBrFN₆O₂ — CID 159878133

About N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid

N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid (PubChem CID 159878133) has the molecular formula C₁₈H₁₇BBrFN₆O₂ and a molecular weight of 459.09 g/mol. Its IUPAC name is N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid
• PubChem CID: 159878133
• Molecular Formula: C₁₈H₁₇BBrFN₆O₂
• Molecular Weight: 459.09 g/mol
• Exact Mass: 458.07
• IUPAC Name: N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid
• SMILES: CB(O)Nc1nc(C)cc(-c2ccncc2CC(=O)c2nc(Br)c(F)cc2N)n1
• InChI: InChI=1S/C18H17BBrFN6O2/c1-9-5-14(25-18(24-9)27-19(2)29)11-3-4-23-8-10(11)6-15(28)16-13(22)7-12(21)17(20)26-16/h3-5,7-8,29H,6,22H2,1-2H3,(H,24,25,27)
• InChIKey: NTEGAMARQBXLSZ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 126.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.09
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid?

The IUPAC name of N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid (CID 159878133) is N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid.

What is the SMILES notation for N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid?

The canonical SMILES for N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid is CB(O)Nc1nc(C)cc(-c2ccncc2CC(=O)c2nc(Br)c(F)cc2N)n1.

What is the InChIKey of N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid?

The InChIKey is NTEGAMARQBXLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BBrFN6O2/c1-9-5-14(25-18(24-9)27-19(2)29)11-3-4-23-8-10(11)6-15(28)16-13(22)7-12(21)17(20)26-16/h3-5,7-8,29H,6,22H2,1-2H3,(H,24,25,27).

What are the key properties of N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid?

N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid has a molecular weight of 459.09 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid is sourced from PubChem (CID 159878133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159878133 — identifiers, structure, computed properties (public domain)

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