6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine

C12H11ClF2N4 — CID 46906149

IUPAC6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine
SMILESFC1(F)C[C@@H]2C[C@@H](n3cnc4c(Cl)ncnc43)[C@H]1C2
InChIInChI=1S/C12H11ClF2N4/c13-10-9-11(17-4-16-10)19(5-18-9)8-2-6-1-7(8)12(14,15)3-6/h4-8H,1-3H2/t6-,7+,8+/m0/s1
InChIKeyBABKZRCDEARIFE-XLPZGREQSA-N
MW284.70 g/mol
LogP3.09
Rot. Bonds1

About 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine

6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine (PubChem CID 46906149) has the molecular formula C12H11ClF2N4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine
PubChem CID46906149
Molecular FormulaC12H11ClF2N4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine
SMILESFC1(F)C[C@@H]2C[C@@H](n3cnc4c(Cl)ncnc43)[C@H]1C2
InChIInChI=1S/C12H11ClF2N4/c13-10-9-11(17-4-16-10)19(5-18-9)8-2-6-1-7(8)12(14,15)3-6/h4-8H,1-3H2/t6-,7+,8+/m0/s1
InChIKeyBABKZRCDEARIFE-XLPZGREQSA-N
XLogP3.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine with MolForge

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

Launch Full Analysis

Related Compounds

N-0861 racemate
CID 9837708
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
CID 46906516
N 0861
CID 126615
N-((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine
CID 6918211
(1R,4R,5S)-5-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one
CID 46906146
6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine
CID 46906150
6-chloro-9-[(1R,2S,4R,5S)-5-fluoro-2-bicyclo[2.2.1]heptanyl]purine
CID 46906186
9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
CID 56676591
9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine
CID 46906544
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine
CID 25030796
(1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one
CID 46906145
6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine
CID 46906187

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine?
The IUPAC name of 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine (CID 46906149) is 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine.
What is the SMILES notation for 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine?
The canonical SMILES for 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine is FC1(F)C[C@@H]2C[C@@H](n3cnc4c(Cl)ncnc43)[C@H]1C2.
What is the InChIKey of 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine?
The InChIKey is BABKZRCDEARIFE-XLPZGREQSA-N. The full InChI is InChI=1S/C12H11ClF2N4/c13-10-9-11(17-4-16-10)19(5-18-9)8-2-6-1-7(8)12(14,15)3-6/h4-8H,1-3H2/t6-,7+,8+/m0/s1.
What are the key properties of 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine?
6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine has a molecular weight of 284.70 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1R,2R,4S)-6,6-difluoro-2-bicyclo[2.2.1]heptanyl]purine is sourced from PubChem (CID 46906149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).