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

C25H27N7O4 — CID 41245297

IUPAC1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(OC)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C25H27N7O4/c1-3-35-20-6-4-18(5-7-20)32-25-23(28-29-32)24(26-17-27-25)31-14-12-30(13-15-31)22(33)16-36-21-10-8-19(34-2)9-11-21/h4-11,17H,3,12-16H2,1-2H3
InChIKeyUUDKHQRNYSASTQ-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.35
Rot. Bonds8

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

1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 41245297) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID41245297
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(OC)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C25H27N7O4/c1-3-35-20-6-4-18(5-7-20)32-25-23(28-29-32)24(26-17-27-25)31-14-12-30(13-15-31)22(33)16-36-21-10-8-19(34-2)9-11-21/h4-11,17H,3,12-16H2,1-2H3
InChIKeyUUDKHQRNYSASTQ-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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Related Compounds

1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 41245292
1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 26844796
2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16811398
(4-ethoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844817
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 41244453
2-(4-chlorophenoxy)-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244139
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one
CID 41245132
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 41244306
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41243977
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 16811409
cyclohexyl-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 41244317
(2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 29270084

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 41245297) is 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(OC)cc5)CC4)ncnc32)cc1.
What is the InChIKey of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is UUDKHQRNYSASTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-3-35-20-6-4-18(5-7-20)32-25-23(28-29-32)24(26-17-27-25)31-14-12-30(13-15-31)22(33)16-36-21-10-8-19(34-2)9-11-21/h4-11,17H,3,12-16H2,1-2H3.
What are the key properties of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)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 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 41245297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).