2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone

C22H22N6O3 — CID 122347640

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 122347640) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
• PubChem CID: 122347640
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
• SMILES: O=C(C1COc2ccccc2O1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
• InChI: InChI=1S/C22H22N6O3/c29-22(19-15-30-17-5-1-2-6-18(17)31-19)28-12-10-27(11-13-28)21-8-7-20(25-26-21)24-16-4-3-9-23-14-16/h1-9,14,19H,10-13,15H2,(H,24,25)
• InChIKey: PHLOIEFMTGVDSK-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone (CID 122347640) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone is O=C(C1COc2ccccc2O1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?

The InChIKey is PHLOIEFMTGVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-22(19-15-30-17-5-1-2-6-18(17)31-19)28-12-10-27(11-13-28)21-8-7-20(25-26-21)24-16-4-3-9-23-14-16/h1-9,14,19H,10-13,15H2,(H,24,25).

What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 418.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122347640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).