6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine

C10H4F3N5S — CID 114072791

IUPAC6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine
SMILESFc1cc(F)c(Sc2ncnc3nc[nH]c23)nc1F
InChIInChI=1S/C10H4F3N5S/c11-4-1-5(12)9(18-7(4)13)19-10-6-8(15-2-14-6)16-3-17-10/h1-3H,(H,14,15,16,17)
InChIKeyLXRRIZBKBCIKJO-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.32
Rot. Bonds2

About 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine

6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine (PubChem CID 114072791) has the molecular formula C10H4F3N5S and a molecular weight of 283.24 g/mol. Its IUPAC name is 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine
PubChem CID114072791
Molecular FormulaC10H4F3N5S
Molecular Weight283.24 g/mol
Exact Mass283.01
IUPAC Name6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine
SMILESFc1cc(F)c(Sc2ncnc3nc[nH]c23)nc1F
InChIInChI=1S/C10H4F3N5S/c11-4-1-5(12)9(18-7(4)13)19-10-6-8(15-2-14-6)16-3-17-10/h1-3H,(H,14,15,16,17)
InChIKeyLXRRIZBKBCIKJO-UHFFFAOYSA-N
XLogP2.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 63835945
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline
CID 63600025
3-(7H-purin-6-ylsulfanyl)quinoxalin-2-amine
CID 102988888
3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
CID 62253599
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
CID 514794
6-[(6-chloro-2-pyridinyl)sulfanyl]-7H-purine
CID 63588245
6-(3-chlorophenyl)sulfanyl-7H-purine
CID 514793
N-ethyl-4-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine
CID 80892125
[5-chloro-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-yl]hydrazine
CID 80922564

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine?
The IUPAC name of 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine (CID 114072791) is 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine.
What is the SMILES notation for 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine?
The canonical SMILES for 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine is Fc1cc(F)c(Sc2ncnc3nc[nH]c23)nc1F.
What is the InChIKey of 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine?
The InChIKey is LXRRIZBKBCIKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N5S/c11-4-1-5(12)9(18-7(4)13)19-10-6-8(15-2-14-6)16-3-17-10/h1-3H,(H,14,15,16,17).
What are the key properties of 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine?
6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine has a molecular weight of 283.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine is sourced from PubChem (CID 114072791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).