2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid

C31H28FN7O6 — CID 160957789

About 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid

2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid (PubChem CID 160957789) has the molecular formula C31H28FN7O6 and a molecular weight of 613.61 g/mol. Its IUPAC name is 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid
• PubChem CID: 160957789
• Molecular Formula: C31H28FN7O6
• Molecular Weight: 613.61 g/mol
• Exact Mass: 613.21
• IUPAC Name: 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid
• SMILES: C=CC(=O)O.Cn1cc(Cc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.O=C=O
• InChI: InChI=1S/C27H24FN7O2.C3H4O2.CO2/c1-34-13-15(12-30-34)9-23-31-25(33-27(29)32-23)19-3-2-4-22(20(19)14-36)35-8-7-17-10-18(16-5-6-16)11-21(28)24(17)26(35)37;1-2-3(4)5;2-1-3/h2-4,7-8,10-13,16,36H,5-6,9,14H2,1H3,(H2,29,31,32,33);2H,1H2,(H,4,5)
• InChIKey: SWPRQAHEEWQKCY-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 196.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid?

The IUPAC name of 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid (CID 160957789) is 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid.

What is the SMILES notation for 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid?

The canonical SMILES for 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid is C=CC(=O)O.Cn1cc(Cc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.O=C=O.

What is the InChIKey of 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid?

The InChIKey is SWPRQAHEEWQKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2.C3H4O2.CO2/c1-34-13-15(12-30-34)9-23-31-25(33-27(29)32-23)19-3-2-4-22(20(19)14-36)35-8-7-17-10-18(16-5-6-16)11-21(28)24(17)26(35)37;1-2-3(4)5;2-1-3/h2-4,7-8,10-13,16,36H,5-6,9,14H2,1H3,(H2,29,31,32,33);2H,1H2,(H,4,5);.

What are the key properties of 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid?

2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid has a molecular weight of 613.61 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid is sourced from PubChem (CID 160957789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).