5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine

C40H32BBrN6O2 — CID 159597816

IUPAC5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine
SMILESNc1cnc(-c2ccc3ccccc3c2)c(-c2ccccc2)n1.Nc1cnc(Br)c(-c2ccccc2)n1.OB(O)c1ccc2ccccc2c1
InChIInChI=1S/C20H15N3.C10H9BO2.C10H8BrN3/c21-18-13-22-19(20(23-18)15-7-2-1-3-8-15)17-11-10-14-6-4-5-9-16(14)12-17;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;11-10-9(14-8(12)6-13-10)7-4-2-1-3-5-7/h1-13H,(H2,21,23);1-7,12-13H;1-6H,(H2,12,14)
InChIKeyMLBSDHJKBIOMPV-UHFFFAOYSA-N
MW719.45 g/mol
LogP7.55
Rot. Bonds4

About 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine

5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine (PubChem CID 159597816) has the molecular formula C40H32BBrN6O2 and a molecular weight of 719.45 g/mol. Its IUPAC name is 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine.

Molecular Properties

Compound Name5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine
PubChem CID159597816
Molecular FormulaC40H32BBrN6O2
Molecular Weight719.45 g/mol
Exact Mass718.19
IUPAC Name5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine
SMILESNc1cnc(-c2ccc3ccccc3c2)c(-c2ccccc2)n1.Nc1cnc(Br)c(-c2ccccc2)n1.OB(O)c1ccc2ccccc2c1
InChIInChI=1S/C20H15N3.C10H9BO2.C10H8BrN3/c21-18-13-22-19(20(23-18)15-7-2-1-3-8-15)17-11-10-14-6-4-5-9-16(14)12-17;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;11-10-9(14-8(12)6-13-10)7-4-2-1-3-5-7/h1-13H,(H2,21,23);1-7,12-13H;1-6H,(H2,12,14)
InChIKeyMLBSDHJKBIOMPV-UHFFFAOYSA-N
XLogP7.55
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.45
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine?
The IUPAC name of 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine (CID 159597816) is 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine.
What is the SMILES notation for 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine?
The canonical SMILES for 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine is Nc1cnc(-c2ccc3ccccc3c2)c(-c2ccccc2)n1.Nc1cnc(Br)c(-c2ccccc2)n1.OB(O)c1ccc2ccccc2c1.
What is the InChIKey of 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine?
The InChIKey is MLBSDHJKBIOMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3.C10H9BO2.C10H8BrN3/c21-18-13-22-19(20(23-18)15-7-2-1-3-8-15)17-11-10-14-6-4-5-9-16(14)12-17;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;11-10-9(14-8(12)6-13-10)7-4-2-1-3-5-7/h1-13H,(H2,21,23);1-7,12-13H;1-6H,(H2,12,14).
What are the key properties of 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine?
5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine has a molecular weight of 719.45 g/mol, XLogP of 7.55, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-phenylpyrazin-2-amine;naphthalen-2-ylboronic acid;5-naphthalen-2-yl-6-phenylpyrazin-2-amine is sourced from PubChem (CID 159597816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).