4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid

C25H28N10O5 — CID 169210634

About 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid

4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid (PubChem CID 169210634) has the molecular formula C25H28N10O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid
• PubChem CID: 169210634
• Molecular Formula: C25H28N10O5
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.22
• IUPAC Name: 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid
• SMILES: Nc1nc(N2CCC[C@@H](CN3CCN(c4ccc(C(=O)O)c([N+](=O)[O-])c4)CC3)C2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C25H28N10O5/c26-23-28-24(29-25-27-21(30-34(23)25)20-4-2-12-40-20)33-7-1-3-16(15-33)14-31-8-10-32(11-9-31)17-5-6-18(22(36)37)19(13-17)35(38)39/h2,4-6,12-13,16H,1,3,7-11,14-15H2,(H,36,37)(H2,26,27,28,29,30)/t16-/m0/s1
• InChIKey: PESWLIONHCONFU-INIZCTEOSA-N
• XLogP: 2.01
• TPSA: 185.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid?

The IUPAC name of 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid (CID 169210634) is 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid.

What is the SMILES notation for 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid?

The canonical SMILES for 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid is Nc1nc(N2CCC[C@@H](CN3CCN(c4ccc(C(=O)O)c([N+](=O)[O-])c4)CC3)C2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid?

The InChIKey is PESWLIONHCONFU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28N10O5/c26-23-28-24(29-25-27-21(30-34(23)25)20-4-2-12-40-20)33-7-1-3-16(15-33)14-31-8-10-32(11-9-31)17-5-6-18(22(36)37)19(13-17)35(38)39/h2,4-6,12-13,16H,1,3,7-11,14-15H2,(H,36,37)(H2,26,27,28,29,30)/t16-/m0/s1.

What are the key properties of 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid?

4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid has a molecular weight of 548.56 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid is sourced from PubChem (CID 169210634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).