(6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine

C32H42BBrN8O2 — CID 159174629

About (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine

(6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine (PubChem CID 159174629) has the molecular formula C32H42BBrN8O2 and a molecular weight of 661.46 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
• PubChem CID: 159174629
• Molecular Formula: C32H42BBrN8O2
• Molecular Weight: 661.46 g/mol
• Exact Mass: 660.27
• IUPAC Name: (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
• SMILES: CN1CCN(c2cccc(-c3ccc(N)nc3)c2)CC1.CN1CCN(c2cccc(Br)c2)CC1.Nc1ccc(B(O)O)cn1
• InChI: InChI=1S/C16H20N4.C11H15BrN2.C5H7BN2O2/c1-19-7-9-20(10-8-19)15-4-2-3-13(11-15)14-5-6-16(17)18-12-14;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11;7-5-2-1-4(3-8-5)6(9)10/h2-6,11-12H,7-10H2,1H3,(H2,17,18);2-4,9H,5-8H2,1H3;1-3,9-10H,(H2,7,8)
• InChIKey: KMCTZROYWBKTHL-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 131.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.46
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?

The IUPAC name of (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine (CID 159174629) is (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine.

What is the SMILES notation for (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?

The canonical SMILES for (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine is CN1CCN(c2cccc(-c3ccc(N)nc3)c2)CC1.CN1CCN(c2cccc(Br)c2)CC1.Nc1ccc(B(O)O)cn1.

What is the InChIKey of (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?

The InChIKey is KMCTZROYWBKTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4.C11H15BrN2.C5H7BN2O2/c1-19-7-9-20(10-8-19)15-4-2-3-13(11-15)14-5-6-16(17)18-12-14;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11;7-5-2-1-4(3-8-5)6(9)10/h2-6,11-12H,7-10H2,1H3,(H2,17,18);2-4,9H,5-8H2,1H3;1-3,9-10H,(H2,7,8).

What are the key properties of (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?

(6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine has a molecular weight of 661.46 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6-amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 159174629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).