5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

C28H28N6O7S2 — CID 175866375

About 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 175866375) has the molecular formula C28H28N6O7S2 and a molecular weight of 624.70 g/mol. Its IUPAC name is 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
• PubChem CID: 175866375
• Molecular Formula: C28H28N6O7S2
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.15
• IUPAC Name: 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
• SMILES: Cc1ccccc1Nc1nc(Nc2ccc(C=Cc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C28H28N6O7S2/c1-19-6-2-4-8-23(19)30-27-31-26(32-28(33-27)34-14-16-41-17-15-34)29-22-13-12-21(25(18-22)43(38,39)40)11-10-20-7-3-5-9-24(20)42(35,36)37/h2-13,18H,14-17H2,1H3,(H,35,36,37)(H,38,39,40)(H2,29,30,31,32,33)
• InChIKey: YQOXIRYHNQQAOU-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 183.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 175866375) is 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is Cc1ccccc1Nc1nc(Nc2ccc(C=Cc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1.

What is the InChIKey of 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?

The InChIKey is YQOXIRYHNQQAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O7S2/c1-19-6-2-4-8-23(19)30-27-31-26(32-28(33-27)34-14-16-41-17-15-34)29-22-13-12-21(25(18-22)43(38,39)40)11-10-20-7-3-5-9-24(20)42(35,36)37/h2-13,18H,14-17H2,1H3,(H,35,36,37)(H,38,39,40)(H2,29,30,31,32,33).

What are the key properties of 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?

5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 624.70 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 175866375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).