2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile

C18H19N7O — CID 23070780

IUPAC2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile
SMILESN#CCn1cnc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C18H19N7O/c19-6-9-24-13-21-16-15(17(24)26)25(12-14-4-2-1-3-5-14)18(22-16)23-10-7-20-8-11-23/h1-5,13,20H,7-12H2
InChIKeyGRLWCHGMPBDUKL-UHFFFAOYSA-N
MW349.40 g/mol
LogP0.57
Rot. Bonds4

About 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile

2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile (PubChem CID 23070780) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile
PubChem CID23070780
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile
SMILESN#CCn1cnc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C18H19N7O/c19-6-9-24-13-21-16-15(17(24)26)25(12-14-4-2-1-3-5-14)18(22-16)23-10-7-20-8-11-23/h1-5,13,20H,7-12H2
InChIKeyGRLWCHGMPBDUKL-UHFFFAOYSA-N
XLogP0.57
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile?
The IUPAC name of 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile (CID 23070780) is 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile.
What is the SMILES notation for 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile?
The canonical SMILES for 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile is N#CCn1cnc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile?
The InChIKey is GRLWCHGMPBDUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c19-6-9-24-13-21-16-15(17(24)26)25(12-14-4-2-1-3-5-14)18(22-16)23-10-7-20-8-11-23/h1-5,13,20H,7-12H2.
What are the key properties of 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile?
2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile has a molecular weight of 349.40 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile is sourced from PubChem (CID 23070780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).