6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine

C12H11ClF2N4 — CID 46906150

IUPAC6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine
SMILESFC1(F)C[C@H]2C[C@H]1C[C@@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C12H11ClF2N4/c13-10-9-11(17-4-16-10)19(5-18-9)8-2-7-1-6(8)3-12(7,14)15/h4-8H,1-3H2/t6-,7+,8+/m1/s1
InChIKeyQZESDEZLECUDLJ-CSMHCCOUSA-N
MW284.70 g/mol
LogP3.09
Rot. Bonds1

About 6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine

6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine (PubChem CID 46906150) has the molecular formula C12H11ClF2N4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine
PubChem CID46906150
Molecular FormulaC12H11ClF2N4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine
SMILESFC1(F)C[C@H]2C[C@H]1C[C@@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C12H11ClF2N4/c13-10-9-11(17-4-16-10)19(5-18-9)8-2-7-1-6(8)3-12(7,14)15/h4-8H,1-3H2/t6-,7+,8+/m1/s1
InChIKeyQZESDEZLECUDLJ-CSMHCCOUSA-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,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine with MolForge

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Related Compounds

9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
CID 56676591
6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine
CID 71595335
6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine
CID 46906240
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol
CID 70685248
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine
CID 42612545
4-(6-chloropurin-9-yl)cyclopent-2-en-1-ol
CID 10999010
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
3-(6-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.2.1]octan-8-ol
CID 134844933
9-[(3aS,4R,6R,6aR)-6-(difluoromethoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 87827174
6-chloro-9-[(2R,5R)-5-ethyl-3-fluorooxolan-2-yl]purine
CID 59964788

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine?
The IUPAC name of 6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine (CID 46906150) is 6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine.
What is the SMILES notation for 6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine?
The canonical SMILES for 6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine is FC1(F)C[C@H]2C[C@H]1C[C@@H]2n1cnc2c(Cl)ncnc21.
What is the InChIKey of 6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine?
The InChIKey is QZESDEZLECUDLJ-CSMHCCOUSA-N. The full InChI is InChI=1S/C12H11ClF2N4/c13-10-9-11(17-4-16-10)19(5-18-9)8-2-7-1-6(8)3-12(7,14)15/h4-8H,1-3H2/t6-,7+,8+/m1/s1.
What are the key properties of 6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine?
6-chloro-9-[(1R,2S,4S)-5,5-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,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine is sourced from PubChem (CID 46906150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).