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

C32H40BBrCl2N8O2 — CID 159111213

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

(6-amino-3-pyridinyl)boronic acid;1-(3-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine (PubChem CID 159111213) has the molecular formula C32H40BBrCl2N8O2 and a molecular weight of 730.35 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)boronic acid;1-(3-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: (6-amino-3-pyridinyl)boronic acid;1-(3-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
• PubChem CID: 159111213
• Molecular Formula: C32H40BBrCl2N8O2
• Molecular Weight: 730.35 g/mol
• Exact Mass: 728.19
• IUPAC Name: (6-amino-3-pyridinyl)boronic acid;1-(3-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
• SMILES: CN1CCN(c2cc(Cl)cc(-c3ccc(N)nc3)c2)CC1.CN1CCN(c2cc(Cl)cc(Br)c2)CC1.Nc1ccc(B(O)O)cn1
• InChI: InChI=1S/C16H19ClN4.C11H14BrClN2.C5H7BN2O2/c1-20-4-6-21(7-5-20)15-9-13(8-14(17)10-15)12-2-3-16(18)19-11-12;1-14-2-4-15(5-3-14)11-7-9(12)6-10(13)8-11;7-5-2-1-4(3-8-5)6(9)10/h2-3,8-11H,4-7H2,1H3,(H2,18,19);6-8H,2-5H2,1H3;1-3,9-10H,(H2,7,8)
• InChIKey: KENBJIWSDKRJNS-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 131.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.35
LogP ≤ 5	3.93
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-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?

The IUPAC name of (6-amino-3-pyridinyl)boronic acid;1-(3-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine (CID 159111213) is (6-amino-3-pyridinyl)boronic acid;1-(3-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine.

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

The canonical SMILES for (6-amino-3-pyridinyl)boronic acid;1-(3-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine is CN1CCN(c2cc(Cl)cc(-c3ccc(N)nc3)c2)CC1.CN1CCN(c2cc(Cl)cc(Br)c2)CC1.Nc1ccc(B(O)O)cn1.

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

The InChIKey is KENBJIWSDKRJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4.C11H14BrClN2.C5H7BN2O2/c1-20-4-6-21(7-5-20)15-9-13(8-14(17)10-15)12-2-3-16(18)19-11-12;1-14-2-4-15(5-3-14)11-7-9(12)6-10(13)8-11;7-5-2-1-4(3-8-5)6(9)10/h2-3,8-11H,4-7H2,1H3,(H2,18,19);6-8H,2-5H2,1H3;1-3,9-10H,(H2,7,8).

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

(6-amino-3-pyridinyl)boronic acid;1-(3-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine has a molecular weight of 730.35 g/mol, XLogP of 3.93, 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-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 159111213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).