2-(3,5-difluorophenyl)-9-methylpurine

C12H8F2N4 — CID 162629271

IUPAC2-(3,5-difluorophenyl)-9-methylpurine
SMILESCn1cnc2cnc(-c3cc(F)cc(F)c3)nc21
InChIInChI=1S/C12H8F2N4/c1-18-6-16-10-5-15-11(17-12(10)18)7-2-8(13)4-9(14)3-7/h2-6H,1H3
InChIKeyNTWAAWHZQUIEOJ-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.31
Rot. Bonds1

About 2-(3,5-difluorophenyl)-9-methylpurine

2-(3,5-difluorophenyl)-9-methylpurine (PubChem CID 162629271) has the molecular formula C12H8F2N4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-9-methylpurine.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-9-methylpurine
PubChem CID162629271
Molecular FormulaC12H8F2N4
Molecular Weight246.22 g/mol
Exact Mass246.07
IUPAC Name2-(3,5-difluorophenyl)-9-methylpurine
SMILESCn1cnc2cnc(-c3cc(F)cc(F)c3)nc21
InChIInChI=1S/C12H8F2N4/c1-18-6-16-10-5-15-11(17-12(10)18)7-2-8(13)4-9(14)3-7/h2-6H,1H3
InChIKeyNTWAAWHZQUIEOJ-UHFFFAOYSA-N
XLogP2.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-difluorophenyl)-9-methylpurine 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-(3,5-difluorophenyl)-9-methylpurine?
The IUPAC name of 2-(3,5-difluorophenyl)-9-methylpurine (CID 162629271) is 2-(3,5-difluorophenyl)-9-methylpurine.
What is the SMILES notation for 2-(3,5-difluorophenyl)-9-methylpurine?
The canonical SMILES for 2-(3,5-difluorophenyl)-9-methylpurine is Cn1cnc2cnc(-c3cc(F)cc(F)c3)nc21.
What is the InChIKey of 2-(3,5-difluorophenyl)-9-methylpurine?
The InChIKey is NTWAAWHZQUIEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4/c1-18-6-16-10-5-15-11(17-12(10)18)7-2-8(13)4-9(14)3-7/h2-6H,1H3.
What are the key properties of 2-(3,5-difluorophenyl)-9-methylpurine?
2-(3,5-difluorophenyl)-9-methylpurine has a molecular weight of 246.22 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-9-methylpurine is sourced from PubChem (CID 162629271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).