4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile

C24H24N10O2 — CID 56944263

About 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile

4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile (PubChem CID 56944263) has the molecular formula C24H24N10O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile
• PubChem CID: 56944263
• Molecular Formula: C24H24N10O2
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.21
• IUPAC Name: 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile
• SMILES: Cn1c(=O)n(CCN2CCN(c3ccc(C#N)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
• InChI: InChI=1S/C24H24N10O2/c1-30-19-21(28-23(26)34-22(19)27-20(29-34)18-3-2-14-36-18)33(24(30)35)13-10-31-8-11-32(12-9-31)17-6-4-16(15-25)5-7-17/h2-7,14H,8-13H2,1H3,(H2,26,28)
• InChIKey: RWGBSTYGWOSDSQ-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 139.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile (CID 56944263) is 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile is Cn1c(=O)n(CCN2CCN(c3ccc(C#N)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.

What is the InChIKey of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile?

The InChIKey is RWGBSTYGWOSDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N10O2/c1-30-19-21(28-23(26)34-22(19)27-20(29-34)18-3-2-14-36-18)33(24(30)35)13-10-31-8-11-32(12-9-31)17-6-4-16(15-25)5-7-17/h2-7,14H,8-13H2,1H3,(H2,26,28).

What are the key properties of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile?

4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 484.52 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 56944263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).