(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine

C30H34BBrN4O2 — CID 158373637

IUPAC(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine
SMILESBrc1cccc(C2CCC2)c1.Nc1ccc(-c2cccc(C3CCC3)c2)cn1.Nc1ccc(B(O)O)cn1
InChIInChI=1S/C15H16N2.C10H11Br.C5H7BN2O2/c16-15-8-7-14(10-17-15)13-6-2-5-12(9-13)11-3-1-4-11;11-10-6-2-5-9(7-10)8-3-1-4-8;7-5-2-1-4(3-8-5)6(9)10/h2,5-11H,1,3-4H2,(H2,16,17);2,5-8H,1,3-4H2;1-3,9-10H,(H2,7,8)
InChIKeyGUXTXRJHZIHHPA-UHFFFAOYSA-N
MW573.34 g/mol
LogP5.66
Rot. Bonds4

About (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine

(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine (PubChem CID 158373637) has the molecular formula C30H34BBrN4O2 and a molecular weight of 573.34 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine
PubChem CID158373637
Molecular FormulaC30H34BBrN4O2
Molecular Weight573.34 g/mol
Exact Mass572.20
IUPAC Name(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine
SMILESBrc1cccc(C2CCC2)c1.Nc1ccc(-c2cccc(C3CCC3)c2)cn1.Nc1ccc(B(O)O)cn1
InChIInChI=1S/C15H16N2.C10H11Br.C5H7BN2O2/c16-15-8-7-14(10-17-15)13-6-2-5-12(9-13)11-3-1-4-11;11-10-6-2-5-9(7-10)8-3-1-4-8;7-5-2-1-4(3-8-5)6(9)10/h2,5-11H,1,3-4H2,(H2,16,17);2,5-8H,1,3-4H2;1-3,9-10H,(H2,7,8)
InChIKeyGUXTXRJHZIHHPA-UHFFFAOYSA-N
XLogP5.66
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.34
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine?
The IUPAC name of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine (CID 158373637) is (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine.
What is the SMILES notation for (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine?
The canonical SMILES for (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine is Brc1cccc(C2CCC2)c1.Nc1ccc(-c2cccc(C3CCC3)c2)cn1.Nc1ccc(B(O)O)cn1.
What is the InChIKey of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine?
The InChIKey is GUXTXRJHZIHHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2.C10H11Br.C5H7BN2O2/c16-15-8-7-14(10-17-15)13-6-2-5-12(9-13)11-3-1-4-11;11-10-6-2-5-9(7-10)8-3-1-4-8;7-5-2-1-4(3-8-5)6(9)10/h2,5-11H,1,3-4H2,(H2,16,17);2,5-8H,1,3-4H2;1-3,9-10H,(H2,7,8).
What are the key properties of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine?
(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine has a molecular weight of 573.34 g/mol, XLogP of 5.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclobutylbenzene;5-(3-cyclobutylphenyl)pyridin-2-amine is sourced from PubChem (CID 158373637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).