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

C28H30BBrN4O2 — CID 158623684

IUPAC(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine
SMILESBrc1cccc(C2CC2)c1.Nc1ccc(-c2cccc(C3CC3)c2)cn1.Nc1ccc(B(O)O)cn1
InChIInChI=1S/C14H14N2.C9H9Br.C5H7BN2O2/c15-14-7-6-13(9-16-14)12-3-1-2-11(8-12)10-4-5-10;10-9-3-1-2-8(6-9)7-4-5-7;7-5-2-1-4(3-8-5)6(9)10/h1-3,6-10H,4-5H2,(H2,15,16);1-3,6-7H,4-5H2;1-3,9-10H,(H2,7,8)
InChIKeyHYHWLFNXACPFDN-UHFFFAOYSA-N
MW545.29 g/mol
LogP4.88
Rot. Bonds4

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

(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine (PubChem CID 158623684) has the molecular formula C28H30BBrN4O2 and a molecular weight of 545.29 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine
PubChem CID158623684
Molecular FormulaC28H30BBrN4O2
Molecular Weight545.29 g/mol
Exact Mass544.16
IUPAC Name(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine
SMILESBrc1cccc(C2CC2)c1.Nc1ccc(-c2cccc(C3CC3)c2)cn1.Nc1ccc(B(O)O)cn1
InChIInChI=1S/C14H14N2.C9H9Br.C5H7BN2O2/c15-14-7-6-13(9-16-14)12-3-1-2-11(8-12)10-4-5-10;10-9-3-1-2-8(6-9)7-4-5-7;7-5-2-1-4(3-8-5)6(9)10/h1-3,6-10H,4-5H2,(H2,15,16);1-3,6-7H,4-5H2;1-3,9-10H,(H2,7,8)
InChIKeyHYHWLFNXACPFDN-UHFFFAOYSA-N
XLogP4.88
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.29
LogP ≤ 54.88
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-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine?
The IUPAC name of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine (CID 158623684) is (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine.
What is the SMILES notation for (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine?
The canonical SMILES for (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine is Brc1cccc(C2CC2)c1.Nc1ccc(-c2cccc(C3CC3)c2)cn1.Nc1ccc(B(O)O)cn1.
What is the InChIKey of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine?
The InChIKey is HYHWLFNXACPFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2.C9H9Br.C5H7BN2O2/c15-14-7-6-13(9-16-14)12-3-1-2-11(8-12)10-4-5-10;10-9-3-1-2-8(6-9)7-4-5-7;7-5-2-1-4(3-8-5)6(9)10/h1-3,6-10H,4-5H2,(H2,15,16);1-3,6-7H,4-5H2;1-3,9-10H,(H2,7,8).
What are the key properties of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine?
(6-amino-3-pyridinyl)boronic acid;1-bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine has a molecular weight of 545.29 g/mol, XLogP of 4.88, 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-cyclopropylbenzene;5-(3-cyclopropylphenyl)pyridin-2-amine is sourced from PubChem (CID 158623684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).