2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone

C22H22N6O3 — CID 122347411

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1
InChIInChI=1S/C22H22N6O3/c29-22(14-16-4-5-17-18(13-16)31-15-30-17)28-11-9-27(10-12-28)21-7-6-20(25-26-21)24-19-3-1-2-8-23-19/h1-8,13H,9-12,14-15H2,(H,23,24,25)
InChIKeyWFOLDGJYUJJCBO-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.24
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 122347411) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
PubChem CID122347411
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1
InChIInChI=1S/C22H22N6O3/c29-22(14-16-4-5-17-18(13-16)31-15-30-17)28-11-9-27(10-12-28)21-7-6-20(25-26-21)24-19-3-1-2-8-23-19/h1-8,13H,9-12,14-15H2,(H,23,24,25)
InChIKeyWFOLDGJYUJJCBO-UHFFFAOYSA-N
XLogP2.24
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone (CID 122347411) is 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is WFOLDGJYUJJCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-22(14-16-4-5-17-18(13-16)31-15-30-17)28-11-9-27(10-12-28)21-7-6-20(25-26-21)24-19-3-1-2-8-23-19/h1-8,13H,9-12,14-15H2,(H,23,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 418.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122347411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).