1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone

C30H31N7O2 — CID 129266294

About 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone

1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone (PubChem CID 129266294) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone
• PubChem CID: 129266294
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone
• SMILES: CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2ccncc2)c1
• InChI: InChI=1S/C30H31N7O2/c1-21(38)30-28(32-20-23-4-3-5-25(18-23)24-10-12-31-13-11-24)19-29(34-35-30)33-26-6-8-27(9-7-26)37-16-14-36(15-17-37)22(2)39/h3-13,18-19H,14-17,20H2,1-2H3,(H2,32,33,34)
• InChIKey: JFVWLYGZMOCGEL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone?

The IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone (CID 129266294) is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone.

What is the SMILES notation for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone?

The canonical SMILES for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2ccncc2)c1.

What is the InChIKey of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone?

The InChIKey is JFVWLYGZMOCGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-21(38)30-28(32-20-23-4-3-5-25(18-23)24-10-12-31-13-11-24)19-29(34-35-30)33-26-6-8-27(9-7-26)37-16-14-36(15-17-37)22(2)39/h3-13,18-19H,14-17,20H2,1-2H3,(H2,32,33,34).

What are the key properties of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone?

1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone has a molecular weight of 521.63 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 129266294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).