1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione

C26H25FN9O4P — CID 59347408

About 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione

1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 59347408) has the molecular formula C26H25FN9O4P and a molecular weight of 577.52 g/mol. Its IUPAC name is 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
• PubChem CID: 59347408
• Molecular Formula: C26H25FN9O4P
• Molecular Weight: 577.52 g/mol
• Exact Mass: 577.18
• IUPAC Name: 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
• SMILES: CP(C)(=O)OCn1cc(C(=O)C(=O)N2CCN(c3ncnc4ccccc34)CC2)c2c(F)cnc(-n3ccnn3)c21
• InChI: InChI=1S/C26H25FN9O4P/c1-41(2,39)40-16-35-14-18(21-19(27)13-28-25(22(21)35)36-8-7-31-32-36)23(37)26(38)34-11-9-33(10-12-34)24-17-5-3-4-6-20(17)29-15-30-24/h3-8,13-15H,9-12,16H2,1-2H3
• InChIKey: NHAALGBYCUXIGO-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 141.23 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?

The IUPAC name of 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione (CID 59347408) is 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione.

What is the SMILES notation for 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?

The canonical SMILES for 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione is CP(C)(=O)OCn1cc(C(=O)C(=O)N2CCN(c3ncnc4ccccc34)CC2)c2c(F)cnc(-n3ccnn3)c21.

What is the InChIKey of 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?

The InChIKey is NHAALGBYCUXIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN9O4P/c1-41(2,39)40-16-35-14-18(21-19(27)13-28-25(22(21)35)36-8-7-31-32-36)23(37)26(38)34-11-9-33(10-12-34)24-17-5-3-4-6-20(17)29-15-30-24/h3-8,13-15H,9-12,16H2,1-2H3.

What are the key properties of 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?

1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 577.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(dimethylphosphoryloxymethyl)-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 59347408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).