1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone

C22H22N6O3 — CID 70702720

About 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 70702720) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
• PubChem CID: 70702720
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn2)nc1
• InChI: InChI=1S/C22H22N6O3/c1-15-2-5-19(23-13-15)24-20-6-7-21(26-25-20)27-8-10-28(11-9-27)22(29)16-3-4-17-18(12-16)31-14-30-17/h2-7,12-13H,8-11,14H2,1H3,(H,23,24,25)
• InChIKey: HJYWSJFNXICIDZ-UHFFFAOYSA-N
• XLogP: 2.61
• 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	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone (CID 70702720) is 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone is Cc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn2)nc1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone?

The InChIKey is HJYWSJFNXICIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-15-2-5-19(23-13-15)24-20-6-7-21(26-25-20)27-8-10-28(11-9-27)22(29)16-3-4-17-18(12-16)31-14-30-17/h2-7,12-13H,8-11,14H2,1H3,(H,23,24,25).

What are the key properties of 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone?

1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 418.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 70702720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).