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

IUPACN-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid
SMILESCB(O)Nc1nc(C)cc(-c2ccncc2CC(=O)c2nc(Br)c(F)cc2N)n1
InChIInChI=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)
InChIKeyNTEGAMARQBXLSZ-UHFFFAOYSA-N
MW459.09 g/mol
LogP2.67
Rot. Bonds6

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 NameN-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid
PubChem CID159878133
Molecular FormulaC18H17BBrFN6O2
Molecular Weight459.09 g/mol
Exact Mass458.07
IUPAC NameN-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid
SMILESCB(O)Nc1nc(C)cc(-c2ccncc2CC(=O)c2nc(Br)c(F)cc2N)n1
InChIInChI=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)
InChIKeyNTEGAMARQBXLSZ-UHFFFAOYSA-N
XLogP2.67
TPSA126.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.09
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).