2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone

C16H19N7OS — CID 164609870

IUPAC2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone
SMILESCCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1
InChIInChI=1S/C16H19N7OS/c1-2-21-4-6-22(7-5-21)14-13-15(19-10-18-14)23(11-20-13)9-12(24)16-17-3-8-25-16/h3,8,10-11H,2,4-7,9H2,1H3
InChIKeyZPTBYCNVLFQACO-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.31
Rot. Bonds5

About 2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone

2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 164609870) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone
PubChem CID164609870
Molecular FormulaC16H19N7OS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone
SMILESCCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1
InChIInChI=1S/C16H19N7OS/c1-2-21-4-6-22(7-5-21)14-13-15(19-10-18-14)23(11-20-13)9-12(24)16-17-3-8-25-16/h3,8,10-11H,2,4-7,9H2,1H3
InChIKeyZPTBYCNVLFQACO-UHFFFAOYSA-N
XLogP1.31
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone (CID 164609870) is 2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone is CCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1.
What is the InChIKey of 2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is ZPTBYCNVLFQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7OS/c1-2-21-4-6-22(7-5-21)14-13-15(19-10-18-14)23(11-20-13)9-12(24)16-17-3-8-25-16/h3,8,10-11H,2,4-7,9H2,1H3.
What are the key properties of 2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 357.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 164609870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).