4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid

C29H21FN6O3 — CID 129248635

About 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid

4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid (PubChem CID 129248635) has the molecular formula C29H21FN6O3 and a molecular weight of 520.52 g/mol. Its IUPAC name is 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid
• PubChem CID: 129248635
• Molecular Formula: C29H21FN6O3
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.17
• IUPAC Name: 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid
• SMILES: CC(Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H21FN6O3/c1-16(35-27-21(13-31)26(32)33-15-34-27)23-24(18-7-9-19(10-8-18)29(38)39)22-12-11-20(30)14-36(22)28(37)25(23)17-5-3-2-4-6-17/h2-12,14-16H,1H3,(H,38,39)(H3,32,33,34,35)
• InChIKey: MQMTUOOEUXQVMB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 146.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid?

The IUPAC name of 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid (CID 129248635) is 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid.

What is the SMILES notation for 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid?

The canonical SMILES for 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid is CC(Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid?

The InChIKey is MQMTUOOEUXQVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN6O3/c1-16(35-27-21(13-31)26(32)33-15-34-27)23-24(18-7-9-19(10-8-18)29(38)39)22-12-11-20(30)14-36(22)28(37)25(23)17-5-3-2-4-6-17/h2-12,14-16H,1H3,(H,38,39)(H3,32,33,34,35).

What are the key properties of 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid?

4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid has a molecular weight of 520.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid is sourced from PubChem (CID 129248635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).