2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid

C24H23F2N9O4 — CID 146468847

About 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid

2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid (PubChem CID 146468847) has the molecular formula C24H23F2N9O4 and a molecular weight of 539.50 g/mol. Its IUPAC name is 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid
• PubChem CID: 146468847
• Molecular Formula: C24H23F2N9O4
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid
• SMILES: Nc1nc2c(ncn2CCN2CCN(c3ccc(F)c(OCC(=O)O)c3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C24H23F2N9O4/c25-14-3-4-15(18(26)20(14)39-12-17(36)37)33-8-5-32(6-9-33)7-10-34-13-28-19-22(34)30-24(27)35-23(19)29-21(31-35)16-2-1-11-38-16/h1-4,11,13H,5-10,12H2,(H2,27,30)(H,36,37)
• InChIKey: XBBAFBISHHJEFJ-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 153.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid?

The IUPAC name of 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid (CID 146468847) is 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid.

What is the SMILES notation for 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid?

The canonical SMILES for 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid is Nc1nc2c(ncn2CCN2CCN(c3ccc(F)c(OCC(=O)O)c3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid?

The InChIKey is XBBAFBISHHJEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N9O4/c25-14-3-4-15(18(26)20(14)39-12-17(36)37)33-8-5-32(6-9-33)7-10-34-13-28-19-22(34)30-24(27)35-23(19)29-21(31-35)16-2-1-11-38-16/h1-4,11,13H,5-10,12H2,(H2,27,30)(H,36,37).

What are the key properties of 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid?

2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid has a molecular weight of 539.50 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid is sourced from PubChem (CID 146468847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).