2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C20H16FN7O5 — CID 91407126

About 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 91407126) has the molecular formula C20H16FN7O5 and a molecular weight of 453.39 g/mol. Its IUPAC name is 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 91407126
• Molecular Formula: C20H16FN7O5
• Molecular Weight: 453.39 g/mol
• Exact Mass: 453.12
• IUPAC Name: 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: Nc1cc2nc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)cc(C(=O)O)n2n1
• InChI: InChI=1S/C20H16FN7O5/c21-10-2-1-8(3-9(10)7-24-16-15(23)17(29)18(16)30)6-25-19(31)11-4-12(20(32)33)28-14(26-11)5-13(22)27-28/h1-5,24H,6-7,23H2,(H2,22,27)(H,25,31)(H,32,33)
• InChIKey: ZSUGZCIGXKGIOF-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 194.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.39
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 91407126) is 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The canonical SMILES for 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is Nc1cc2nc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)cc(C(=O)O)n2n1.

What is the InChIKey of 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The InChIKey is ZSUGZCIGXKGIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O5/c21-10-2-1-8(3-9(10)7-24-16-15(23)17(29)18(16)30)6-25-19(31)11-4-12(20(32)33)28-14(26-11)5-13(22)27-28/h1-5,24H,6-7,23H2,(H2,22,27)(H,25,31)(H,32,33).

What are the key properties of 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 453.39 g/mol, XLogP of -0.13, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 91407126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).