[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid

C16H16BN3O4 — CID 140861690

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C16H16BN3O4/c21-16(9-15-18-6-3-7-19-15)20-14(17(22)23)8-11-10-24-13-5-2-1-4-12(11)13/h1-7,10,14,22-23H,8-9H2,(H,20,21)/t14-/m0/s1
InChIKeyCVSVLKJLLAPSRC-AWEZNQCLSA-N
MW325.13 g/mol
LogP0.50
Rot. Bonds6

About [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid (PubChem CID 140861690) has the molecular formula C16H16BN3O4 and a molecular weight of 325.13 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid
PubChem CID140861690
Molecular FormulaC16H16BN3O4
Molecular Weight325.13 g/mol
Exact Mass325.12
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C16H16BN3O4/c21-16(9-15-18-6-3-7-19-15)20-14(17(22)23)8-11-10-24-13-5-2-1-4-12(11)13/h1-7,10,14,22-23H,8-9H2,(H,20,21)/t14-/m0/s1
InChIKeyCVSVLKJLLAPSRC-AWEZNQCLSA-N
XLogP0.50
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzofuran-5-carboxamide
CID 46886478
N-[5-(furan-3-yl)-2-pyridinyl]pyrimidine-5-carboxamide
CID 129240123
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-4-ylacetyl)amino]ethyl]boronic acid
CID 140861708
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid
CID 140861720
5-(furan-3-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 3232775
2-amino-5-(1-benzofuran-3-yl)-N-pyridin-4-ylpyridine-3-carboxamide
CID 71061184
4-acetyl-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45165747
2-(furan-3-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 3234792
2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine
CID 44528410
N-(1-benzofuran-2-ylmethyl)-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 117849565
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(5-ethoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid
CID 140861697
[2-(Benzofuran-3-yl)-1-[[2-(2-pyridyl)acetyl]amino]ethyl]boronic acid
CID 140861713

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid (CID 140861690) is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid is O=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid?
The InChIKey is CVSVLKJLLAPSRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16BN3O4/c21-16(9-15-18-6-3-7-19-15)20-14(17(22)23)8-11-10-24-13-5-2-1-4-12(11)13/h1-7,10,14,22-23H,8-9H2,(H,20,21)/t14-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid has a molecular weight of 325.13 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).