3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid

C32H27FN8O5S — CID 129158485

About 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid

3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid (PubChem CID 129158485) has the molecular formula C32H27FN8O5S and a molecular weight of 654.68 g/mol. Its IUPAC name is 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid
• PubChem CID: 129158485
• Molecular Formula: C32H27FN8O5S
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.18
• IUPAC Name: 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid
• SMILES: Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COc3cccc(S(=O)(=O)O)c3)n2)cn1
• InChI: InChI=1S/C32H27FN8O5S/c1-40-16-21(15-35-40)36-32-38-29(37-31(34)39-32)24-6-3-7-27(25(24)17-46-22-4-2-5-23(14-22)47(43,44)45)41-11-10-19-12-20(18-8-9-18)13-26(33)28(19)30(41)42/h2-7,10-16,18H,8-9,17H2,1H3,(H,43,44,45)(H3,34,36,37,38,39)
• InChIKey: DUIOFRSGOQJRFO-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 180.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid?

The IUPAC name of 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid (CID 129158485) is 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid.

What is the SMILES notation for 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid?

The canonical SMILES for 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid is Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COc3cccc(S(=O)(=O)O)c3)n2)cn1.

What is the InChIKey of 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid?

The InChIKey is DUIOFRSGOQJRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN8O5S/c1-40-16-21(15-35-40)36-32-38-29(37-31(34)39-32)24-6-3-7-27(25(24)17-46-22-4-2-5-23(14-22)47(43,44)45)41-11-10-19-12-20(18-8-9-18)13-26(33)28(19)30(41)42/h2-7,10-16,18H,8-9,17H2,1H3,(H,43,44,45)(H3,34,36,37,38,39).

What are the key properties of 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid?

3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid has a molecular weight of 654.68 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid is sourced from PubChem (CID 129158485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).