6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

C25H35FN10O2 — CID 175529672

About 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 175529672) has the molecular formula C25H35FN10O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
• PubChem CID: 175529672
• Molecular Formula: C25H35FN10O2
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.29
• IUPAC Name: 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
• SMILES: NCCCCC(Nc1nc(NCCc2ncc[nH]2)nc(N2CCN(Cc3ccc(F)cc3)CC2)n1)C(=O)O
• InChI: InChI=1S/C25H35FN10O2/c26-19-6-4-18(5-7-19)17-35-13-15-36(16-14-35)25-33-23(30-10-8-21-28-11-12-29-21)32-24(34-25)31-20(22(37)38)3-1-2-9-27/h4-7,11-12,20H,1-3,8-10,13-17,27H2,(H,28,29)(H,37,38)(H2,30,31,32,33,34)
• InChIKey: WIIQQTMLQKVFPD-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 161.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 175529672) is 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is NCCCCC(Nc1nc(NCCc2ncc[nH]2)nc(N2CCN(Cc3ccc(F)cc3)CC2)n1)C(=O)O.

What is the InChIKey of 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The InChIKey is WIIQQTMLQKVFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN10O2/c26-19-6-4-18(5-7-19)17-35-13-15-36(16-14-35)25-33-23(30-10-8-21-28-11-12-29-21)32-24(34-25)31-20(22(37)38)3-1-2-9-27/h4-7,11-12,20H,1-3,8-10,13-17,27H2,(H,28,29)(H,37,38)(H2,30,31,32,33,34).

What are the key properties of 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 526.62 g/mol, XLogP of 1.70, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 175529672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).