8-benzyl-2-chloro-7H-purine

C12H9ClN4 — CID 150669812

IUPAC8-benzyl-2-chloro-7H-purine
SMILESClc1ncc2[nH]c(Cc3ccccc3)nc2n1
InChIInChI=1S/C12H9ClN4/c13-12-14-7-9-11(17-12)16-10(15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17)
InChIKeyJFQHSANJDSWUIG-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.60
Rot. Bonds2

About 8-benzyl-2-chloro-7H-purine

8-benzyl-2-chloro-7H-purine (PubChem CID 150669812) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 8-benzyl-2-chloro-7H-purine.

Molecular Properties

Compound Name8-benzyl-2-chloro-7H-purine
PubChem CID150669812
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name8-benzyl-2-chloro-7H-purine
SMILESClc1ncc2[nH]c(Cc3ccccc3)nc2n1
InChIInChI=1S/C12H9ClN4/c13-12-14-7-9-11(17-12)16-10(15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17)
InChIKeyJFQHSANJDSWUIG-UHFFFAOYSA-N
XLogP2.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2-chloro-7H-purine?
The IUPAC name of 8-benzyl-2-chloro-7H-purine (CID 150669812) is 8-benzyl-2-chloro-7H-purine.
What is the SMILES notation for 8-benzyl-2-chloro-7H-purine?
The canonical SMILES for 8-benzyl-2-chloro-7H-purine is Clc1ncc2[nH]c(Cc3ccccc3)nc2n1.
What is the InChIKey of 8-benzyl-2-chloro-7H-purine?
The InChIKey is JFQHSANJDSWUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c13-12-14-7-9-11(17-12)16-10(15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17).
What are the key properties of 8-benzyl-2-chloro-7H-purine?
8-benzyl-2-chloro-7H-purine has a molecular weight of 244.69 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-2-chloro-7H-purine is sourced from PubChem (CID 150669812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).