ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate

C21H25N7O4 — CID 41245104

IUPACethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(OC)c2)CC1
InChIInChI=1S/C21H25N7O4/c1-3-32-18(30)8-7-17(29)26-9-11-27(12-10-26)20-19-21(23-14-22-20)28(25-24-19)15-5-4-6-16(13-15)31-2/h4-6,13-14H,3,7-12H2,1-2H3
InChIKeyCDSFTWZHTWYVQQ-UHFFFAOYSA-N
MW439.48 g/mol
LogP1.21
Rot. Bonds7

About ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 41245104) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate
PubChem CID41245104
Molecular FormulaC21H25N7O4
Molecular Weight439.48 g/mol
Exact Mass439.20
IUPAC Nameethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(OC)c2)CC1
InChIInChI=1S/C21H25N7O4/c1-3-32-18(30)8-7-17(29)26-9-11-27(12-10-26)20-19-21(23-14-22-20)28(25-24-19)15-5-4-6-16(13-15)31-2/h4-6,13-14H,3,7-12H2,1-2H3
InChIKeyCDSFTWZHTWYVQQ-UHFFFAOYSA-N
XLogP1.21
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16811398
2-(4-methoxyphenyl)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244986
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 41245292
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41244926
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 41245297
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one
CID 41245132
4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41245027
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 41244453
[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 22585279
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 41244306
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 16804359
(2,4-dimethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate (CID 41245104) is ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(OC)c2)CC1.
What is the InChIKey of ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is CDSFTWZHTWYVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-3-32-18(30)8-7-17(29)26-9-11-27(12-10-26)20-19-21(23-14-22-20)28(25-24-19)15-5-4-6-16(13-15)31-2/h4-6,13-14H,3,7-12H2,1-2H3.
What are the key properties of ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 439.48 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 41245104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).