methyl (2S)-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]hexanoate

C26H37FN10O2 — CID 171061602

About methyl (2S)-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]hexanoate

methyl (2S)-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]hexanoate (PubChem CID 171061602) has the molecular formula C26H37FN10O2 and a molecular weight of 540.65 g/mol. Its IUPAC name is methyl (2S)-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]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-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]hexanoate
• PubChem CID: 171061602
• Molecular Formula: C26H37FN10O2
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.31
• IUPAC Name: methyl (2S)-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]hexanoate
• SMILES: COC(=O)[C@H](CCCCN)Nc1nc(NCCc2ncc[nH]2)nc(N2CCN(Cc3ccc(F)cc3)CC2)n1
• InChI: InChI=1S/C26H37FN10O2/c1-39-23(38)21(4-2-3-10-28)32-25-33-24(31-11-9-22-29-12-13-30-22)34-26(35-25)37-16-14-36(15-17-37)18-19-5-7-20(27)8-6-19/h5-8,12-13,21H,2-4,9-11,14-18,28H2,1H3,(H,29,30)(H2,31,32,33,34,35)/t21-/m0/s1
• InChIKey: CSIKXPVLFGTUHU-NRFANRHFSA-N
• XLogP: 1.79
• TPSA: 150.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-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]hexanoate?

The IUPAC name of methyl (2S)-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]hexanoate (CID 171061602) is methyl (2S)-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]hexanoate.

What is the SMILES notation for methyl (2S)-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]hexanoate?

The canonical SMILES for methyl (2S)-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]hexanoate is COC(=O)[C@H](CCCCN)Nc1nc(NCCc2ncc[nH]2)nc(N2CCN(Cc3ccc(F)cc3)CC2)n1.

What is the InChIKey of methyl (2S)-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]hexanoate?

The InChIKey is CSIKXPVLFGTUHU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H37FN10O2/c1-39-23(38)21(4-2-3-10-28)32-25-33-24(31-11-9-22-29-12-13-30-22)34-26(35-25)37-16-14-36(15-17-37)18-19-5-7-20(27)8-6-19/h5-8,12-13,21H,2-4,9-11,14-18,28H2,1H3,(H,29,30)(H2,31,32,33,34,35)/t21-/m0/s1.

What are the key properties of methyl (2S)-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]hexanoate?

methyl (2S)-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]hexanoate has a molecular weight of 540.65 g/mol, XLogP of 1.79, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-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]hexanoate is sourced from PubChem (CID 171061602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).