8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine

C19H14Cl2N4S — CID 153325277

IUPAC8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine
SMILESClc1cc(Cl)cc(Sc2nc3cncnc3n2CCc2ccccc2)c1
InChIInChI=1S/C19H14Cl2N4S/c20-14-8-15(21)10-16(9-14)26-19-24-17-11-22-12-23-18(17)25(19)7-6-13-4-2-1-3-5-13/h1-5,8-12H,6-7H2
InChIKeyQOZITAQGGOVPRB-UHFFFAOYSA-N
MW401.32 g/mol
LogP5.53
Rot. Bonds5

About 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine

8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine (PubChem CID 153325277) has the molecular formula C19H14Cl2N4S and a molecular weight of 401.32 g/mol. Its IUPAC name is 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine.

Molecular Properties

Compound Name8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine
PubChem CID153325277
Molecular FormulaC19H14Cl2N4S
Molecular Weight401.32 g/mol
Exact Mass400.03
IUPAC Name8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine
SMILESClc1cc(Cl)cc(Sc2nc3cncnc3n2CCc2ccccc2)c1
InChIInChI=1S/C19H14Cl2N4S/c20-14-8-15(21)10-16(9-14)26-19-24-17-11-22-12-23-18(17)25(19)7-6-13-4-2-1-3-5-13/h1-5,8-12H,6-7H2
InChIKeyQOZITAQGGOVPRB-UHFFFAOYSA-N
XLogP5.53
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine?
The IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine (CID 153325277) is 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine.
What is the SMILES notation for 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine?
The canonical SMILES for 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine is Clc1cc(Cl)cc(Sc2nc3cncnc3n2CCc2ccccc2)c1.
What is the InChIKey of 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine?
The InChIKey is QOZITAQGGOVPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4S/c20-14-8-15(21)10-16(9-14)26-19-24-17-11-22-12-23-18(17)25(19)7-6-13-4-2-1-3-5-13/h1-5,8-12H,6-7H2.
What are the key properties of 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine?
8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine has a molecular weight of 401.32 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dichlorophenyl)sulfanyl-9-(2-phenylethyl)purine is sourced from PubChem (CID 153325277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).