9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine

C20H20N4O — CID 5270742

IUPAC9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine
SMILESCC(C)(C)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1
InChIInChI=1S/C20H20N4O/c1-20(2,3)15-8-6-14(7-9-15)11-24-13-23-18-17(16-5-4-10-25-16)21-12-22-19(18)24/h4-10,12-13H,11H2,1-3H3
InChIKeyZZYHBLYOOXRFQY-UHFFFAOYSA-N
MW332.41 g/mol
LogP4.43
Rot. Bonds3

About 9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine

9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine (PubChem CID 5270742) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine.

Molecular Properties

Compound Name9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine
PubChem CID5270742
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine
SMILESCC(C)(C)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1
InChIInChI=1S/C20H20N4O/c1-20(2,3)15-8-6-14(7-9-15)11-24-13-23-18-17(16-5-4-10-25-16)21-12-22-19(18)24/h4-10,12-13H,11H2,1-3H3
InChIKeyZZYHBLYOOXRFQY-UHFFFAOYSA-N
XLogP4.43
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine?
The IUPAC name of 9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine (CID 5270742) is 9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine.
What is the SMILES notation for 9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine?
The canonical SMILES for 9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine is CC(C)(C)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1.
What is the InChIKey of 9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine?
The InChIKey is ZZYHBLYOOXRFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-20(2,3)15-8-6-14(7-9-15)11-24-13-23-18-17(16-5-4-10-25-16)21-12-22-19(18)24/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine?
9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine has a molecular weight of 332.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-tert-butylphenyl)methyl]-6-(furan-2-yl)purine is sourced from PubChem (CID 5270742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).