7-benzyl-6-chloro-2-(trifluoromethyl)purine

C26H16Cl2F6N8 — CID 158339938

IUPAC7-benzyl-6-chloro-2-(trifluoromethyl)purine
SMILESFC(F)(F)c1nc(Cl)c2c(ncn2Cc2ccccc2)n1.FC(F)(F)c1nc(Cl)c2c(ncn2Cc2ccccc2)n1
InChIInChI=1S/2C13H8ClF3N4/c2*14-10-9-11(20-12(19-10)13(15,16)17)18-7-21(9)6-8-4-2-1-3-5-8/h2*1-5,7H,6H2
InChIKeyGRANQGRPCFOLOS-UHFFFAOYSA-N
MW625.36 g/mol
LogP7.09
Rot. Bonds4

About 7-benzyl-6-chloro-2-(trifluoromethyl)purine

7-benzyl-6-chloro-2-(trifluoromethyl)purine (PubChem CID 158339938) has the molecular formula C26H16Cl2F6N8 and a molecular weight of 625.36 g/mol. Its IUPAC name is 7-benzyl-6-chloro-2-(trifluoromethyl)purine.

Molecular Properties

Compound Name7-benzyl-6-chloro-2-(trifluoromethyl)purine
PubChem CID158339938
Molecular FormulaC26H16Cl2F6N8
Molecular Weight625.36 g/mol
Exact Mass624.08
IUPAC Name7-benzyl-6-chloro-2-(trifluoromethyl)purine
SMILESFC(F)(F)c1nc(Cl)c2c(ncn2Cc2ccccc2)n1.FC(F)(F)c1nc(Cl)c2c(ncn2Cc2ccccc2)n1
InChIInChI=1S/2C13H8ClF3N4/c2*14-10-9-11(20-12(19-10)13(15,16)17)18-7-21(9)6-8-4-2-1-3-5-8/h2*1-5,7H,6H2
InChIKeyGRANQGRPCFOLOS-UHFFFAOYSA-N
XLogP7.09
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.36
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-chloro-2-(trifluoromethyl)purine?
The IUPAC name of 7-benzyl-6-chloro-2-(trifluoromethyl)purine (CID 158339938) is 7-benzyl-6-chloro-2-(trifluoromethyl)purine.
What is the SMILES notation for 7-benzyl-6-chloro-2-(trifluoromethyl)purine?
The canonical SMILES for 7-benzyl-6-chloro-2-(trifluoromethyl)purine is FC(F)(F)c1nc(Cl)c2c(ncn2Cc2ccccc2)n1.FC(F)(F)c1nc(Cl)c2c(ncn2Cc2ccccc2)n1.
What is the InChIKey of 7-benzyl-6-chloro-2-(trifluoromethyl)purine?
The InChIKey is GRANQGRPCFOLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8ClF3N4/c2*14-10-9-11(20-12(19-10)13(15,16)17)18-7-21(9)6-8-4-2-1-3-5-8/h2*1-5,7H,6H2.
What are the key properties of 7-benzyl-6-chloro-2-(trifluoromethyl)purine?
7-benzyl-6-chloro-2-(trifluoromethyl)purine has a molecular weight of 625.36 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-6-chloro-2-(trifluoromethyl)purine is sourced from PubChem (CID 158339938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).