1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine

C28H32N10O2 — CID 157081232

About 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine

1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine (PubChem CID 157081232) has the molecular formula C28H32N10O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine
• PubChem CID: 157081232
• Molecular Formula: C28H32N10O2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.27
• IUPAC Name: 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine
• SMILES: Nc1ccc(N2CCN(c3ccncc3)CC2)nc1.O=[N+]([O-])c1ccc(N2CCN(c3ccncc3)CC2)nc1
• InChI: InChI=1S/C14H15N5O2.C14H17N5/c20-19(21)13-1-2-14(16-11-13)18-9-7-17(8-10-18)12-3-5-15-6-4-12;15-12-1-2-14(17-11-12)19-9-7-18(8-10-19)13-3-5-16-6-4-13/h1-6,11H,7-10H2;1-6,11H,7-10,15H2
• InChIKey: ADOLGJGKFFBKLS-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 133.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine?

The IUPAC name of 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine (CID 157081232) is 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine.

What is the SMILES notation for 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine?

The canonical SMILES for 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine is Nc1ccc(N2CCN(c3ccncc3)CC2)nc1.O=[N+]([O-])c1ccc(N2CCN(c3ccncc3)CC2)nc1.

What is the InChIKey of 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine?

The InChIKey is ADOLGJGKFFBKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2.C14H17N5/c20-19(21)13-1-2-14(16-11-13)18-9-7-17(8-10-18)12-3-5-15-6-4-12;15-12-1-2-14(17-11-12)19-9-7-18(8-10-19)13-3-5-16-6-4-13/h1-6,11H,7-10H2;1-6,11H,7-10,15H2.

What are the key properties of 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine?

1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine has a molecular weight of 540.63 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine is sourced from PubChem (CID 157081232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).