5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile

C15H12ClN5 — CID 154717869

IUPAC5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile
SMILESCC(C)n1cnc2c(-c3ccc(Cl)cc3C#N)ncnc21
InChIInChI=1S/C15H12ClN5/c1-9(2)21-8-20-14-13(18-7-19-15(14)21)12-4-3-11(16)5-10(12)6-17/h3-5,7-9H,1-2H3
InChIKeyYFFAVSGKRRGBEP-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.60
Rot. Bonds2

About 5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile

5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile (PubChem CID 154717869) has the molecular formula C15H12ClN5 and a molecular weight of 297.75 g/mol. Its IUPAC name is 5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile
PubChem CID154717869
Molecular FormulaC15H12ClN5
Molecular Weight297.75 g/mol
Exact Mass297.08
IUPAC Name5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile
SMILESCC(C)n1cnc2c(-c3ccc(Cl)cc3C#N)ncnc21
InChIInChI=1S/C15H12ClN5/c1-9(2)21-8-20-14-13(18-7-19-15(14)21)12-4-3-11(16)5-10(12)6-17/h3-5,7-9H,1-2H3
InChIKeyYFFAVSGKRRGBEP-UHFFFAOYSA-N
XLogP3.60
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile (CID 154717869) is 5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile is CC(C)n1cnc2c(-c3ccc(Cl)cc3C#N)ncnc21.
What is the InChIKey of 5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile?
The InChIKey is YFFAVSGKRRGBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5/c1-9(2)21-8-20-14-13(18-7-19-15(14)21)12-4-3-11(16)5-10(12)6-17/h3-5,7-9H,1-2H3.
What are the key properties of 5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile?
5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile has a molecular weight of 297.75 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile is sourced from PubChem (CID 154717869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).