7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide

C20H14FN7O6 — CID 143345298

About 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide

7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143345298) has the molecular formula C20H14FN7O6 and a molecular weight of 467.37 g/mol. Its IUPAC name is 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 143345298
• Molecular Formula: C20H14FN7O6
• Molecular Weight: 467.37 g/mol
• Exact Mass: 467.10
• IUPAC Name: 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide
• SMILES: Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)N=O)n4c(O)cnc4n3)ccc2F)c(=O)c1=O
• InChI: InChI=1S/C20H14FN7O6/c21-10-2-1-8(3-9(10)6-23-15-14(22)16(30)17(15)31)5-24-18(32)11-4-12(19(33)27-34)28-13(29)7-25-20(28)26-11/h1-4,7,23,29H,5-6,22H2,(H,24,32)
• InChIKey: HTBQUAGUVQRWGO-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 198.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.37
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide (CID 143345298) is 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide is Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)N=O)n4c(O)cnc4n3)ccc2F)c(=O)c1=O.

What is the InChIKey of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is HTBQUAGUVQRWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN7O6/c21-10-2-1-8(3-9(10)6-23-15-14(22)16(30)17(15)31)5-24-18(32)11-4-12(19(33)27-34)28-13(29)7-25-20(28)26-11/h1-4,7,23,29H,5-6,22H2,(H,24,32).

What are the key properties of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide?

7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 467.37 g/mol, XLogP of 0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143345298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).