6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine

C12H6Cl2FIN4 — CID 90318543

IUPAC6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine
SMILESFc1cc(Cn2cnc3c(Cl)nc(I)nc32)ccc1Cl
InChIInChI=1S/C12H6Cl2FIN4/c13-7-2-1-6(3-8(7)15)4-20-5-17-9-10(14)18-12(16)19-11(9)20/h1-3,5H,4H2
InChIKeyBPSPXIIMSHVQRJ-UHFFFAOYSA-N
MW423.02 g/mol
LogP3.93
Rot. Bonds2

About 6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine

6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine (PubChem CID 90318543) has the molecular formula C12H6Cl2FIN4 and a molecular weight of 423.02 g/mol. Its IUPAC name is 6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine.

Molecular Properties

Compound Name6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine
PubChem CID90318543
Molecular FormulaC12H6Cl2FIN4
Molecular Weight423.02 g/mol
Exact Mass421.90
IUPAC Name6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine
SMILESFc1cc(Cn2cnc3c(Cl)nc(I)nc32)ccc1Cl
InChIInChI=1S/C12H6Cl2FIN4/c13-7-2-1-6(3-8(7)15)4-20-5-17-9-10(14)18-12(16)19-11(9)20/h1-3,5H,4H2
InChIKeyBPSPXIIMSHVQRJ-UHFFFAOYSA-N
XLogP3.93
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.02
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 171621164
5-amino-6-chloro-3-[(4-chloro-3-fluorophenyl)methyl]pyrimidin-4-one
CID 114012811
2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine
CID 11151441
2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine
CID 51352497
3-[(4-chloro-3-fluorophenyl)methyl]pyrimidin-4-one
CID 102794596
9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271771
7-bromo-3-[(4-chloro-3-fluorophenyl)methyl]quinazolin-4-one
CID 102794573
2-[1-[(4-chloro-3-fluorophenyl)methyl]imidazol-2-yl]ethanamine
CID 107886659
9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271723
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine
CID 87838666
6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine
CID 87520351

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine?
The IUPAC name of 6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine (CID 90318543) is 6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine.
What is the SMILES notation for 6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine?
The canonical SMILES for 6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine is Fc1cc(Cn2cnc3c(Cl)nc(I)nc32)ccc1Cl.
What is the InChIKey of 6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine?
The InChIKey is BPSPXIIMSHVQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2FIN4/c13-7-2-1-6(3-8(7)15)4-20-5-17-9-10(14)18-12(16)19-11(9)20/h1-3,5H,4H2.
What are the key properties of 6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine?
6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine has a molecular weight of 423.02 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine is sourced from PubChem (CID 90318543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).