N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide

C12H9ClN6OS — CID 23101849

IUPACN-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)Nc1cccnc1Cl
InChIInChI=1S/C12H9ClN6OS/c13-10-7(2-1-3-14-10)19-8(20)4-21-12-9-11(16-5-15-9)17-6-18-12/h1-3,5-6H,4H2,(H,19,20)(H,15,16,17,18)
InChIKeyCHIRGHGDQIWIHV-UHFFFAOYSA-N
MW320.77 g/mol
LogP2.13
Rot. Bonds4

About N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide

N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide (PubChem CID 23101849) has the molecular formula C12H9ClN6OS and a molecular weight of 320.77 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide
PubChem CID23101849
Molecular FormulaC12H9ClN6OS
Molecular Weight320.77 g/mol
Exact Mass320.02
IUPAC NameN-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)Nc1cccnc1Cl
InChIInChI=1S/C12H9ClN6OS/c13-10-7(2-1-3-14-10)19-8(20)4-21-12-9-11(16-5-15-9)17-6-18-12/h1-3,5-6H,4H2,(H,19,20)(H,15,16,17,18)
InChIKeyCHIRGHGDQIWIHV-UHFFFAOYSA-N
XLogP2.13
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 52.13
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

N-naphthalen-1-yl-2-(7H-purin-6-ylsulfanyl)acetamide
CID 21371017
N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 19059102
4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296853
2-(7H-purin-6-ylsulfanyl)-N-[5-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]pentyl]acetamide
CID 21026812
N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide
CID 726078
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874
N-(furan-2-ylmethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 3701880
N-(2-chloro-3-pyridinyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18276902
2-(2-bromophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
CID 51258941
1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62254157
N-(2-chloro-3-pyridinyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2471414
N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9458717

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide (CID 23101849) is N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide is O=C(CSc1ncnc2nc[nH]c12)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The InChIKey is CHIRGHGDQIWIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6OS/c13-10-7(2-1-3-14-10)19-8(20)4-21-12-9-11(16-5-15-9)17-6-18-12/h1-3,5-6H,4H2,(H,19,20)(H,15,16,17,18).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide has a molecular weight of 320.77 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 23101849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).