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

C20H24N6O3 — CID 35758439

IUPAC1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCN(c2ncnc3c(C)nn(C)c23)CC1
InChIInChI=1S/C20H24N6O3/c1-14-18-19(24(2)23-14)20(22-13-21-18)26-10-8-25(9-11-26)17(27)12-29-16-7-5-4-6-15(16)28-3/h4-7,13H,8-12H2,1-3H3
InChIKeyCBCOPABDNTVNMJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.41
Rot. Bonds5

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

1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 35758439) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID35758439
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCN(c2ncnc3c(C)nn(C)c23)CC1
InChIInChI=1S/C20H24N6O3/c1-14-18-19(24(2)23-14)20(22-13-21-18)26-10-8-25(9-11-26)17(27)12-29-16-7-5-4-6-15(16)28-3/h4-7,13H,8-12H2,1-3H3
InChIKeyCBCOPABDNTVNMJ-UHFFFAOYSA-N
XLogP1.41
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 35758499
4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-phenylpiperazine-1-carboxamide
CID 35757392
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 35758501
[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 35757404
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16647150
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 113075819
N-butyl-4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxamide
CID 35757406
2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 35758439) is 1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCN(c2ncnc3c(C)nn(C)c23)CC1.
What is the InChIKey of 1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is CBCOPABDNTVNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-14-18-19(24(2)23-14)20(22-13-21-18)26-10-8-25(9-11-26)17(27)12-29-16-7-5-4-6-15(16)28-3/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 396.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 35758439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).