4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid

C28H31FN8O5 — CID 146468491

About 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid

4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid (PubChem CID 146468491) has the molecular formula C28H31FN8O5 and a molecular weight of 578.61 g/mol. Its IUPAC name is 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
• PubChem CID: 146468491
• Molecular Formula: C28H31FN8O5
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.24
• IUPAC Name: 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
• SMILES: Cn1c(=O)n(CCN2CCN(c3ccc(OCCCC(=O)O)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21
• InChI: InChI=1S/C28H31FN8O5/c1-33-25-22-17-20(23-4-2-15-42-23)32-37(22)27(30)31-26(25)36(28(33)40)13-10-34-8-11-35(12-9-34)21-7-6-18(16-19(21)29)41-14-3-5-24(38)39/h2,4,6-7,15-17H,3,5,8-14H2,1H3,(H2,30,31)(H,38,39)
• InChIKey: BMRWFSBXXDTOQN-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 149.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid?

The IUPAC name of 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid (CID 146468491) is 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid?

The canonical SMILES for 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid is Cn1c(=O)n(CCN2CCN(c3ccc(OCCCC(=O)O)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21.

What is the InChIKey of 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid?

The InChIKey is BMRWFSBXXDTOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O5/c1-33-25-22-17-20(23-4-2-15-42-23)32-37(22)27(30)31-26(25)36(28(33)40)13-10-34-8-11-35(12-9-34)21-7-6-18(16-19(21)29)41-14-3-5-24(38)39/h2,4,6-7,15-17H,3,5,8-14H2,1H3,(H2,30,31)(H,38,39).

What are the key properties of 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid?

4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid has a molecular weight of 578.61 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid is sourced from PubChem (CID 146468491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).