2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide

C21H19N7O3 — CID 122289366

About 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide (PubChem CID 122289366) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
• PubChem CID: 122289366
• Molecular Formula: C21H19N7O3
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.15
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
• SMILES: O=C(CN1C(=O)c2ccccc2C1=O)NCCNc1ccc(Nc2cccnc2)nn1
• InChI: InChI=1S/C21H19N7O3/c29-19(13-28-20(30)15-5-1-2-6-16(15)21(28)31)24-11-10-23-17-7-8-18(27-26-17)25-14-4-3-9-22-12-14/h1-9,12H,10-11,13H2,(H,23,26)(H,24,29)(H,25,27)
• InChIKey: JGNIKKDDIXCIQN-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 129.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.43
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide (CID 122289366) is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide is O=C(CN1C(=O)c2ccccc2C1=O)NCCNc1ccc(Nc2cccnc2)nn1.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide?

The InChIKey is JGNIKKDDIXCIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3/c29-19(13-28-20(30)15-5-1-2-6-16(15)21(28)31)24-11-10-23-17-7-8-18(27-26-17)25-14-4-3-9-22-12-14/h1-9,12H,10-11,13H2,(H,23,26)(H,24,29)(H,25,27).

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide?

2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide has a molecular weight of 417.43 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide is sourced from PubChem (CID 122289366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).