[3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium

C30H37N8O2+ — CID 163589624

About [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium

[3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium (PubChem CID 163589624) has the molecular formula C30H37N8O2+ and a molecular weight of 541.68 g/mol. Its IUPAC name is [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium.

Molecular Properties

• Compound Name: [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium
• PubChem CID: 163589624
• Molecular Formula: C30H37N8O2+
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.30
• IUPAC Name: [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium
• SMILES: C/[NH+]=C/C(=C(N)COc1cccc(OCCN(C)C)c1)c1cnc2ccc(Nc3cc(C(C)C)cnn3)nc2c1
• InChI: InChI=1S/C30H36N8O2/c1-20(2)21-14-30(37-34-17-21)36-29-10-9-27-28(35-29)13-22(16-33-27)25(18-32-3)26(31)19-40-24-8-6-7-23(15-24)39-12-11-38(4)5/h6-10,13-18,20H,11-12,19,31H2,1-5H3,(H,35,36,37)/p+1/b26-25?,32-18+
• InChIKey: LNYHNOKLYBTSTD-MXDACGJZSA-O
• XLogP: 2.76
• TPSA: 125.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium?

The IUPAC name of [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium (CID 163589624) is [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium.

What is the SMILES notation for [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium?

The canonical SMILES for [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium is C/[NH+]=C/C(=C(N)COc1cccc(OCCN(C)C)c1)c1cnc2ccc(Nc3cc(C(C)C)cnn3)nc2c1.

What is the InChIKey of [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium?

The InChIKey is LNYHNOKLYBTSTD-MXDACGJZSA-O. The full InChI is InChI=1S/C30H36N8O2/c1-20(2)21-14-30(37-34-17-21)36-29-10-9-27-28(35-29)13-22(16-33-27)25(18-32-3)26(31)19-40-24-8-6-7-23(15-24)39-12-11-38(4)5/h6-10,13-18,20H,11-12,19,31H2,1-5H3,(H,35,36,37)/p+1/b26-25?,32-18+.

What are the key properties of [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium?

[3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium has a molecular weight of 541.68 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]but-2-enylidene]-methylazanium is sourced from PubChem (CID 163589624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).