3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile

C20H21N5O2 — CID 52934150

IUPAC3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile
SMILESCCCn1c(Oc2cccc(C#N)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C20H21N5O2/c1-2-10-25-19(26)16-18(23-17(22-16)14-7-3-4-8-14)24-20(25)27-15-9-5-6-13(11-15)12-21/h5-6,9,11,14H,2-4,7-8,10H2,1H3,(H,22,23)
InChIKeyDOEMTRFKXVFINF-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.85
Rot. Bonds5

About 3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile

3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile (PubChem CID 52934150) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile
PubChem CID52934150
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile
SMILESCCCn1c(Oc2cccc(C#N)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C20H21N5O2/c1-2-10-25-19(26)16-18(23-17(22-16)14-7-3-4-8-14)24-20(25)27-15-9-5-6-13(11-15)12-21/h5-6,9,11,14H,2-4,7-8,10H2,1H3,(H,22,23)
InChIKeyDOEMTRFKXVFINF-UHFFFAOYSA-N
XLogP3.85
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile?
The IUPAC name of 3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile (CID 52934150) is 3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile.
What is the SMILES notation for 3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile?
The canonical SMILES for 3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile is CCCn1c(Oc2cccc(C#N)c2)nc2nc(C3CCCC3)[nH]c2c1=O.
What is the InChIKey of 3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile?
The InChIKey is DOEMTRFKXVFINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-10-25-19(26)16-18(23-17(22-16)14-7-3-4-8-14)24-20(25)27-15-9-5-6-13(11-15)12-21/h5-6,9,11,14H,2-4,7-8,10H2,1H3,(H,22,23).
What are the key properties of 3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile?
3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile has a molecular weight of 363.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]benzonitrile is sourced from PubChem (CID 52934150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).