9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine

C16H11ClN4O — CID 5270740

IUPAC9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine
SMILESClc1cccc(Cn2cnc3c(-c4ccco4)ncnc32)c1
InChIInChI=1S/C16H11ClN4O/c17-12-4-1-3-11(7-12)8-21-10-20-15-14(13-5-2-6-22-13)18-9-19-16(15)21/h1-7,9-10H,8H2
InChIKeyLZBZRQSKZURRMK-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.79
Rot. Bonds3

About 9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine

9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine (PubChem CID 5270740) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine.

Molecular Properties

Compound Name9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine
PubChem CID5270740
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine
SMILESClc1cccc(Cn2cnc3c(-c4ccco4)ncnc32)c1
InChIInChI=1S/C16H11ClN4O/c17-12-4-1-3-11(7-12)8-21-10-20-15-14(13-5-2-6-22-13)18-9-19-16(15)21/h1-7,9-10H,8H2
InChIKeyLZBZRQSKZURRMK-UHFFFAOYSA-N
XLogP3.79
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine?
The IUPAC name of 9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine (CID 5270740) is 9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine.
What is the SMILES notation for 9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine?
The canonical SMILES for 9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine is Clc1cccc(Cn2cnc3c(-c4ccco4)ncnc32)c1.
What is the InChIKey of 9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine?
The InChIKey is LZBZRQSKZURRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-12-4-1-3-11(7-12)8-21-10-20-15-14(13-5-2-6-22-13)18-9-19-16(15)21/h1-7,9-10H,8H2.
What are the key properties of 9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine?
9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine has a molecular weight of 310.74 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine is sourced from PubChem (CID 5270740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).