8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C21H17ClF2N4O2S — CID 1330170

IUPAC8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3ccc(F)cc3Cl)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C21H17ClF2N4O2S/c1-26-18-17(19(29)27(2)21(26)30)28(10-12-5-3-4-6-16(12)24)20(25-18)31-11-13-7-8-14(23)9-15(13)22/h3-9H,10-11H2,1-2H3
InChIKeyUHQAEYQORLGLFO-UHFFFAOYSA-N
MW462.91 g/mol
LogP3.71
Rot. Bonds5

About 8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1330170) has the molecular formula C21H17ClF2N4O2S and a molecular weight of 462.91 g/mol. Its IUPAC name is 8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1330170
Molecular FormulaC21H17ClF2N4O2S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC Name8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3ccc(F)cc3Cl)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C21H17ClF2N4O2S/c1-26-18-17(19(29)27(2)21(26)30)28(10-12-5-3-4-6-16(12)24)20(25-18)31-11-13-7-8-14(23)9-15(13)22/h3-9H,10-11H2,1-2H3
InChIKeyUHQAEYQORLGLFO-UHFFFAOYSA-N
XLogP3.71
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 1330170) is 8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCc3ccc(F)cc3Cl)n2Cc2ccccc2F)n(C)c1=O.
What is the InChIKey of 8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is UHQAEYQORLGLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2S/c1-26-18-17(19(29)27(2)21(26)30)28(10-12-5-3-4-6-16(12)24)20(25-18)31-11-13-7-8-14(23)9-15(13)22/h3-9H,10-11H2,1-2H3.
What are the key properties of 8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 462.91 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1330170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).