3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine

C24H23F2N13O2 — CID 146468007

About 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine

3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 146468007) has the molecular formula C24H23F2N13O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

• Compound Name: 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
• PubChem CID: 146468007
• Molecular Formula: C24H23F2N13O2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.21
• IUPAC Name: 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
• SMILES: Nc1nc2c(ncn2CCN2CCN(c3cc(OCc4nn[nH]n4)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C24H23F2N13O2/c25-14-10-15(26)18(41-12-19-31-34-35-32-19)11-16(14)37-6-3-36(4-7-37)5-8-38-13-28-20-22(38)30-24(27)39-23(20)29-21(33-39)17-2-1-9-40-17/h1-2,9-11,13H,3-8,12H2,(H2,27,30)(H,31,32,34,35)
• InChIKey: RQUICKQEYDTIFX-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 170.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?

The IUPAC name of 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 146468007) is 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine.

What is the SMILES notation for 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?

The canonical SMILES for 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine is Nc1nc2c(ncn2CCN2CCN(c3cc(OCc4nn[nH]n4)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?

The InChIKey is RQUICKQEYDTIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N13O2/c25-14-10-15(26)18(41-12-19-31-34-35-32-19)11-16(14)37-6-3-36(4-7-37)5-8-38-13-28-20-22(38)30-24(27)39-23(20)29-21(33-39)17-2-1-9-40-17/h1-2,9-11,13H,3-8,12H2,(H2,27,30)(H,31,32,34,35).

What are the key properties of 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?

3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 563.53 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 146468007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).