1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one

C12H16N6OS — CID 62544731

IUPAC1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one
SMILESO=C(CCSc1ncnc2nc[nH]c12)N1CCNCC1
InChIInChI=1S/C12H16N6OS/c19-9(18-4-2-13-3-5-18)1-6-20-12-10-11(15-7-14-10)16-8-17-12/h7-8,13H,1-6H2,(H,14,15,16,17)
InChIKeyURNROUOJUPDZNH-UHFFFAOYSA-N
MW292.37 g/mol
LogP0.27
Rot. Bonds4

About 1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one

1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one (PubChem CID 62544731) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one
PubChem CID62544731
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one
SMILESO=C(CCSc1ncnc2nc[nH]c12)N1CCNCC1
InChIInChI=1S/C12H16N6OS/c19-9(18-4-2-13-3-5-18)1-6-20-12-10-11(15-7-14-10)16-8-17-12/h7-8,13H,1-6H2,(H,14,15,16,17)
InChIKeyURNROUOJUPDZNH-UHFFFAOYSA-N
XLogP0.27
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 56736233
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
5-(7H-purin-6-ylsulfanyl)pentanoyl azide
CID 15581190
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
3-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperazin-1-ylpropan-1-one
CID 39162008
6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine
CID 59018914
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874
6-dodecylsulfanyl-7H-purine
CID 3778984
2-(7H-purin-6-ylsulfanyl)-N-[5-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]pentyl]acetamide
CID 21026812
methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
CID 62254340

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one?
The IUPAC name of 1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one (CID 62544731) is 1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one is O=C(CCSc1ncnc2nc[nH]c12)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one?
The InChIKey is URNROUOJUPDZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c19-9(18-4-2-13-3-5-18)1-6-20-12-10-11(15-7-14-10)16-8-17-12/h7-8,13H,1-6H2,(H,14,15,16,17).
What are the key properties of 1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one?
1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one has a molecular weight of 292.37 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one is sourced from PubChem (CID 62544731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).