2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone

C14H15N7OS — CID 164612798

IUPAC2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cn1cnc2c(N3CCNCC3)ncnc21)c1nccs1
InChIInChI=1S/C14H15N7OS/c22-10(14-16-3-6-23-14)7-21-9-19-11-12(17-8-18-13(11)21)20-4-1-15-2-5-20/h3,6,8-9,15H,1-2,4-5,7H2
InChIKeyFQPLPSRGVWYZHT-UHFFFAOYSA-N
MW329.39 g/mol
LogP0.58
Rot. Bonds4

About 2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone

2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 164612798) has the molecular formula C14H15N7OS and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone
PubChem CID164612798
Molecular FormulaC14H15N7OS
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cn1cnc2c(N3CCNCC3)ncnc21)c1nccs1
InChIInChI=1S/C14H15N7OS/c22-10(14-16-3-6-23-14)7-21-9-19-11-12(17-8-18-13(11)21)20-4-1-15-2-5-20/h3,6,8-9,15H,1-2,4-5,7H2
InChIKeyFQPLPSRGVWYZHT-UHFFFAOYSA-N
XLogP0.58
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone (CID 164612798) is 2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone is O=C(Cn1cnc2c(N3CCNCC3)ncnc21)c1nccs1.
What is the InChIKey of 2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is FQPLPSRGVWYZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7OS/c22-10(14-16-3-6-23-14)7-21-9-19-11-12(17-8-18-13(11)21)20-4-1-15-2-5-20/h3,6,8-9,15H,1-2,4-5,7H2.
What are the key properties of 2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 329.39 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-piperazin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 164612798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).