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]-2-fluorobenzonitrile

C24H23FN10O2 — CID 56944264

IUPAC4-[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]-2-fluorobenzonitrile
SMILESCn1c(=O)n(CCN2CCN(c3ccc(C#N)c(F)c3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C24H23FN10O2/c1-31-19-21(29-23(27)35-22(19)28-20(30-35)18-3-2-12-37-18)34(24(31)36)11-8-32-6-9-33(10-7-32)16-5-4-15(14-26)17(25)13-16/h2-5,12-13H,6-11H2,1H3,(H2,27,29)
InChIKeyUBIUQCJGWPZWLC-UHFFFAOYSA-N
MW502.51 g/mol
LogP1.45
Rot. Bonds5

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]-2-fluorobenzonitrile

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]-2-fluorobenzonitrile (PubChem CID 56944264) has the molecular formula C24H23FN10O2 and a molecular weight of 502.51 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]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[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]-2-fluorobenzonitrile
PubChem CID56944264
Molecular FormulaC24H23FN10O2
Molecular Weight502.51 g/mol
Exact Mass502.20
IUPAC Name4-[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]-2-fluorobenzonitrile
SMILESCn1c(=O)n(CCN2CCN(c3ccc(C#N)c(F)c3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C24H23FN10O2/c1-31-19-21(29-23(27)35-22(19)28-20(30-35)18-3-2-12-37-18)34(24(31)36)11-8-32-6-9-33(10-7-32)16-5-4-15(14-26)17(25)13-16/h2-5,12-13H,6-11H2,1H3,(H2,27,29)
InChIKeyUBIUQCJGWPZWLC-UHFFFAOYSA-N
XLogP1.45
TPSA139.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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]-2-fluorobenzonitrile with MolForge

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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]-2-fluorobenzonitrile?
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]-2-fluorobenzonitrile (CID 56944264) 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]-2-fluorobenzonitrile.
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]-2-fluorobenzonitrile?
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]-2-fluorobenzonitrile is Cn1c(=O)n(CCN2CCN(c3ccc(C#N)c(F)c3)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]-2-fluorobenzonitrile?
The InChIKey is UBIUQCJGWPZWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN10O2/c1-31-19-21(29-23(27)35-22(19)28-20(30-35)18-3-2-12-37-18)34(24(31)36)11-8-32-6-9-33(10-7-32)16-5-4-15(14-26)17(25)13-16/h2-5,12-13H,6-11H2,1H3,(H2,27,29).
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]-2-fluorobenzonitrile?
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]-2-fluorobenzonitrile has a molecular weight of 502.51 g/mol, XLogP of 1.45, 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]-2-fluorobenzonitrile is sourced from PubChem (CID 56944264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).