6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid

C25H27FN6O3 — CID 175814430

About 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid

6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid (PubChem CID 175814430) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid.

Molecular Properties

• Compound Name: 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid
• PubChem CID: 175814430
• Molecular Formula: C25H27FN6O3
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.21
• IUPAC Name: 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid
• SMILES: CN1CCN(c2ccc(-c3cnc(N)c(-c4cc5c(cc4F)C(=O)NCC5)n3)cc2)CC1.O=CO
• InChI: InChI=1S/C24H25FN6O.CH2O2/c1-30-8-10-31(11-9-30)17-4-2-15(3-5-17)21-14-28-23(26)22(29-21)19-12-16-6-7-27-24(32)18(16)13-20(19)25;2-1-3/h2-5,12-14H,6-11H2,1H3,(H2,26,28)(H,27,32);1H,(H,2,3)
• InChIKey: YJLLFIIOTGQMRO-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid?

The IUPAC name of 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid (CID 175814430) is 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid.

What is the SMILES notation for 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid?

The canonical SMILES for 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid is CN1CCN(c2ccc(-c3cnc(N)c(-c4cc5c(cc4F)C(=O)NCC5)n3)cc2)CC1.O=CO.

What is the InChIKey of 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid?

The InChIKey is YJLLFIIOTGQMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O.CH2O2/c1-30-8-10-31(11-9-30)17-4-2-15(3-5-17)21-14-28-23(26)22(29-21)19-12-16-6-7-27-24(32)18(16)13-20(19)25;2-1-3/h2-5,12-14H,6-11H2,1H3,(H2,26,28)(H,27,32);1H,(H,2,3).

What are the key properties of 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid?

6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid has a molecular weight of 478.53 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid is sourced from PubChem (CID 175814430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).