2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate

C31H28FN7O5 — CID 157196732

About 2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate

2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate (PubChem CID 157196732) has the molecular formula C31H28FN7O5 and a molecular weight of 597.61 g/mol. Its IUPAC name is 2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate.

Molecular Properties

• Compound Name: 2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate
• PubChem CID: 157196732
• Molecular Formula: C31H28FN7O5
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.21
• IUPAC Name: 2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate
• SMILES: CCOC(=O)C(=O)OCc1c(-c2nc(N)nc(Cc3cnn(C)c3)n2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
• InChI: InChI=1S/C31H28FN7O5/c1-3-43-29(41)30(42)44-16-22-21(27-35-25(36-31(33)37-27)11-17-14-34-38(2)15-17)5-4-6-24(22)39-10-9-19-12-20(18-7-8-18)13-23(32)26(19)28(39)40/h4-6,9-10,12-15,18H,3,7-8,11,16H2,1-2H3,(H2,33,35,36,37)
• InChIKey: AQIHCZDWWLPCDP-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 157.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate (CID 157196732) is 2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate.

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

The canonical SMILES for 2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate is CCOC(=O)C(=O)OCc1c(-c2nc(N)nc(Cc3cnn(C)c3)n2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O.

What is the InChIKey of 2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate?

The InChIKey is AQIHCZDWWLPCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O5/c1-3-43-29(41)30(42)44-16-22-21(27-35-25(36-31(33)37-27)11-17-14-34-38(2)15-17)5-4-6-24(22)39-10-9-19-12-20(18-7-8-18)13-23(32)26(19)28(39)40/h4-6,9-10,12-15,18H,3,7-8,11,16H2,1-2H3,(H2,33,35,36,37).

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

2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate has a molecular weight of 597.61 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate is sourced from PubChem (CID 157196732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).