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

C18H23N7OS — CID 164619796

IUPAC2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone
SMILESCCCCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1
InChIInChI=1S/C18H23N7OS/c1-2-3-5-23-6-8-24(9-7-23)16-15-17(21-12-20-16)25(13-22-15)11-14(26)18-19-4-10-27-18/h4,10,12-13H,2-3,5-9,11H2,1H3
InChIKeyRZCDUOJGLINWBW-UHFFFAOYSA-N
MW385.50 g/mol
LogP2.09
Rot. Bonds7

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

2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 164619796) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone
PubChem CID164619796
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone
SMILESCCCCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1
InChIInChI=1S/C18H23N7OS/c1-2-3-5-23-6-8-24(9-7-23)16-15-17(21-12-20-16)25(13-22-15)11-14(26)18-19-4-10-27-18/h4,10,12-13H,2-3,5-9,11H2,1H3
InChIKeyRZCDUOJGLINWBW-UHFFFAOYSA-N
XLogP2.09
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone (CID 164619796) is 2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone is CCCCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1.
What is the InChIKey of 2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is RZCDUOJGLINWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-2-3-5-23-6-8-24(9-7-23)16-15-17(21-12-20-16)25(13-22-15)11-14(26)18-19-4-10-27-18/h4,10,12-13H,2-3,5-9,11H2,1H3.
What are the key properties of 2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 385.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-butylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 164619796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).