tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate

C31H43FN6O4 — CID 169001853

About tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 169001853) has the molecular formula C31H43FN6O4 and a molecular weight of 582.72 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 169001853
• Molecular Formula: C31H43FN6O4
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.33
• IUPAC Name: tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCNc1nc(NCc2cccc(F)c2)nc(-c2ccc(C(C)(C)C)cc2)n1
• InChI: InChI=1S/C31H43FN6O4/c1-30(2,3)24-12-10-23(11-13-24)26-36-27(38-28(37-26)35-21-22-8-7-9-25(32)20-22)33-14-16-40-18-19-41-17-15-34-29(39)42-31(4,5)6/h7-13,20H,14-19,21H2,1-6H3,(H,34,39)(H2,33,35,36,37,38)
• InChIKey: IYBCMBRDMKWSBO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 119.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 169001853) is tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCNc1nc(NCc2cccc(F)c2)nc(-c2ccc(C(C)(C)C)cc2)n1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is IYBCMBRDMKWSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN6O4/c1-30(2,3)24-12-10-23(11-13-24)26-36-27(38-28(37-26)35-21-22-8-7-9-25(32)20-22)33-14-16-40-18-19-41-17-15-34-29(39)42-31(4,5)6/h7-13,20H,14-19,21H2,1-6H3,(H,34,39)(H2,33,35,36,37,38).

What are the key properties of tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 582.72 g/mol, XLogP of 5.56, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[4-(4-tert-butylphenyl)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 169001853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).