4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine

C26H34FN9O4 — CID 23901041

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 23901041) has the molecular formula C26H34FN9O4 and a molecular weight of 555.62 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 23901041
• Molecular Formula: C26H34FN9O4
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
• SMILES: NCCOCCOCCNc1nc(NCc2ccc(F)cc2)nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
• InChI: InChI=1S/C26H34FN9O4/c27-21-3-1-20(2-4-21)19-30-25-31-24(29-10-16-40-18-17-39-15-9-28)32-26(33-25)35-13-11-34(12-14-35)22-5-7-23(8-6-22)36(37)38/h1-8H,9-19,28H2,(H2,29,30,31,32,33)
• InChIKey: YPADHLFWPSJKKN-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 156.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine (CID 23901041) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine is NCCOCCOCCNc1nc(NCc2ccc(F)cc2)nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1.

What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?

The InChIKey is YPADHLFWPSJKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN9O4/c27-21-3-1-20(2-4-21)19-30-25-31-24(29-10-16-40-18-17-39-15-9-28)32-26(33-25)35-13-11-34(12-14-35)22-5-7-23(8-6-22)36(37)38/h1-8H,9-19,28H2,(H2,29,30,31,32,33).

What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 555.62 g/mol, XLogP of 2.26, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23901041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).