2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid

C11H6ClN5O2S — CID 62253225

IUPAC2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(Sc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C11H6ClN5O2S/c12-6-1-5(11(18)19)2-7(17-6)20-10-8-9(14-3-13-8)15-4-16-10/h1-4H,(H,18,19)(H,13,14,15,16)
InChIKeyCIKJRSMRYXIOFU-UHFFFAOYSA-N
MW307.72 g/mol
LogP2.25
Rot. Bonds3

About 2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid

2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 62253225) has the molecular formula C11H6ClN5O2S and a molecular weight of 307.72 g/mol. Its IUPAC name is 2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid
PubChem CID62253225
Molecular FormulaC11H6ClN5O2S
Molecular Weight307.72 g/mol
Exact Mass306.99
IUPAC Name2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(Sc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C11H6ClN5O2S/c12-6-1-5(11(18)19)2-7(17-6)20-10-8-9(14-3-13-8)15-4-16-10/h1-4H,(H,18,19)(H,13,14,15,16)
InChIKeyCIKJRSMRYXIOFU-UHFFFAOYSA-N
XLogP2.25
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-chloro-2-pyridinyl)sulfanyl]-7H-purine
CID 63588245
2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 104602659
2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
CID 114888782
[2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidin-4-yl]hydrazine
CID 80922991
6-(3-chlorophenyl)sulfanyl-7H-purine
CID 514793
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
N-ethyl-4-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine
CID 80892125
2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
CID 43166621
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
(Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid
CID 10376244
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874
5-amino-6-(7H-purin-6-ylsulfanyl)pyridine-2-carboxamide
CID 114409591

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid (CID 62253225) is 2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(Sc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is CIKJRSMRYXIOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN5O2S/c12-6-1-5(11(18)19)2-7(17-6)20-10-8-9(14-3-13-8)15-4-16-10/h1-4H,(H,18,19)(H,13,14,15,16).
What are the key properties of 2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid?
2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 307.72 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 62253225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).