2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione

C12H8BrClFN5S — CID 162767110

IUPAC2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione
SMILESNc1nc(Cl)c2[nH]c(=S)n(Cc3ccc(Br)cc3F)c2n1
InChIInChI=1S/C12H8BrClFN5S/c13-6-2-1-5(7(15)3-6)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeySRVORKWCNHDNGQ-UHFFFAOYSA-N
MW388.65 g/mol
LogP3.67
Rot. Bonds2

About 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione

2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione (PubChem CID 162767110) has the molecular formula C12H8BrClFN5S and a molecular weight of 388.65 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione.

Molecular Properties

Compound Name2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione
PubChem CID162767110
Molecular FormulaC12H8BrClFN5S
Molecular Weight388.65 g/mol
Exact Mass386.94
IUPAC Name2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione
SMILESNc1nc(Cl)c2[nH]c(=S)n(Cc3ccc(Br)cc3F)c2n1
InChIInChI=1S/C12H8BrClFN5S/c13-6-2-1-5(7(15)3-6)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeySRVORKWCNHDNGQ-UHFFFAOYSA-N
XLogP3.67
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione 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 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione?
The IUPAC name of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione (CID 162767110) is 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione.
What is the SMILES notation for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione?
The canonical SMILES for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione is Nc1nc(Cl)c2[nH]c(=S)n(Cc3ccc(Br)cc3F)c2n1.
What is the InChIKey of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione?
The InChIKey is SRVORKWCNHDNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFN5S/c13-6-2-1-5(7(15)3-6)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19).
What are the key properties of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione?
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione has a molecular weight of 388.65 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purine-8-thione is sourced from PubChem (CID 162767110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).