2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone

C25H27N7O4 — CID 16811398

IUPAC2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C25H27N7O4/c1-3-35-19-7-9-20(10-8-19)36-16-22(33)30-11-13-31(14-12-30)24-23-25(27-17-26-24)32(29-28-23)18-5-4-6-21(15-18)34-2/h4-10,15,17H,3,11-14,16H2,1-2H3
InChIKeyBIMPWDHGSSSFJZ-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.35
Rot. Bonds8

About 2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone

2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone (PubChem CID 16811398) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
PubChem CID16811398
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C25H27N7O4/c1-3-35-19-7-9-20(10-8-19)36-16-22(33)30-11-13-31(14-12-30)24-23-25(27-17-26-24)32(29-28-23)18-5-4-6-21(15-18)34-2/h4-10,15,17H,3,11-14,16H2,1-2H3
InChIKeyBIMPWDHGSSSFJZ-UHFFFAOYSA-N
XLogP2.35
TPSA107.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone (CID 16811398) is 2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone is CCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The InChIKey is BIMPWDHGSSSFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-3-35-19-7-9-20(10-8-19)36-16-22(33)30-11-13-31(14-12-30)24-23-25(27-17-26-24)32(29-28-23)18-5-4-6-21(15-18)34-2/h4-10,15,17H,3,11-14,16H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone has a molecular weight of 489.54 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 16811398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).