N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

C23H28N6O5 — CID 143391772

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (PubChem CID 143391772) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
• PubChem CID: 143391772
• Molecular Formula: C23H28N6O5
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.21
• IUPAC Name: N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
• SMILES: CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCC3)nn2)cc(O[C@@H](C)COC)c1
• InChI: InChI=1S/C23H28N6O5/c1-15(14-32-3)33-17-11-16(22(30)26-20(24)7-8-25-2)12-18(13-17)34-21-6-5-19(27-28-21)23(31)29-9-4-10-29/h5-8,11-13,15,25H,4,9-10,14H2,1-3H3,(H2,24,26,30)/b8-7-/t15-/m0/s1
• InChIKey: MRDNVYYWCBDNIN-LZNQSLFOSA-N
• XLogP: 1.76
• TPSA: 141.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (CID 143391772) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCC3)nn2)cc(O[C@@H](C)COC)c1.

What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The InChIKey is MRDNVYYWCBDNIN-LZNQSLFOSA-N. The full InChI is InChI=1S/C23H28N6O5/c1-15(14-32-3)33-17-11-16(22(30)26-20(24)7-8-25-2)12-18(13-17)34-21-6-5-19(27-28-21)23(31)29-9-4-10-29/h5-8,11-13,15,25H,4,9-10,14H2,1-3H3,(H2,24,26,30)/b8-7-/t15-/m0/s1.

What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide has a molecular weight of 468.51 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 143391772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).