5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C26H19F2N7O6 — CID 163860074

About 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 163860074) has the molecular formula C26H19F2N7O6 and a molecular weight of 563.48 g/mol. Its IUPAC name is 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 163860074
• Molecular Formula: C26H19F2N7O6
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.14
• IUPAC Name: 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: Nc1nc(N)nc(NCCNC(=O)c2ccc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)c(C(=O)O)c2)n1
• InChI: InChI=1S/C26H19F2N7O6/c27-15-6-13-19(8-17(15)36)41-20-9-18(37)16(28)7-14(20)21(13)11-2-1-10(5-12(11)23(39)40)22(38)31-3-4-32-26-34-24(29)33-25(30)35-26/h1-2,5-9,36H,3-4H2,(H,31,38)(H,39,40)(H5,29,30,32,33,34,35)
• InChIKey: NVMOFGVIJUDYPN-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 219.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 163860074) is 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1nc(N)nc(NCCNC(=O)c2ccc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)c(C(=O)O)c2)n1.

What is the InChIKey of 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is NVMOFGVIJUDYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N7O6/c27-15-6-13-19(8-17(15)36)41-20-9-18(37)16(28)7-14(20)21(13)11-2-1-10(5-12(11)23(39)40)22(38)31-3-4-32-26-34-24(29)33-25(30)35-26/h1-2,5-9,36H,3-4H2,(H,31,38)(H,39,40)(H5,29,30,32,33,34,35).

What are the key properties of 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 563.48 g/mol, XLogP of 2.44, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 163860074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).