N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C30H27FN8O — CID 58965470

About N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 58965470) has the molecular formula C30H27FN8O and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 58965470
• Molecular Formula: C30H27FN8O
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(Nc2nc(F)nc(Nc3ccc(C)cc3)n2)ccc1/N=N/c1cc(C)c2cccc(C)c2c1
• InChI: InChI=1S/C30H27FN8O/c1-17-8-10-21(11-9-17)33-29-35-28(31)36-30(37-29)34-22-12-13-26(27(16-22)32-20(4)40)39-38-23-14-19(3)24-7-5-6-18(2)25(24)15-23/h5-16H,1-4H3,(H,32,40)(H2,33,34,35,36,37)/b39-38+
• InChIKey: HTRUOBVKOBBKOQ-YMZYAJTMSA-N
• XLogP: 7.95
• TPSA: 116.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 58965470) is N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cc(Nc2nc(F)nc(Nc3ccc(C)cc3)n2)ccc1/N=N/c1cc(C)c2cccc(C)c2c1.

What is the InChIKey of N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The InChIKey is HTRUOBVKOBBKOQ-YMZYAJTMSA-N. The full InChI is InChI=1S/C30H27FN8O/c1-17-8-10-21(11-9-17)33-29-35-28(31)36-30(37-29)34-22-12-13-26(27(16-22)32-20(4)40)39-38-23-14-19(3)24-7-5-6-18(2)25(24)15-23/h5-16H,1-4H3,(H,32,40)(H2,33,34,35,36,37)/b39-38+.

What are the key properties of N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 534.60 g/mol, XLogP of 7.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 58965470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).