8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile

C23H25N11 — CID 59313716

About 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile

8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 59313716) has the molecular formula C23H25N11 and a molecular weight of 455.53 g/mol. Its IUPAC name is 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 59313716
• Molecular Formula: C23H25N11
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.23
• IUPAC Name: 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CN1CCN(c2ccc(Nc3cc(NC4CC4)c4ncc(C#N)n4n3)cc2-n2cnnc2)CC1
• InChI: InChI=1S/C23H25N11/c1-31-6-8-32(9-7-31)20-5-4-17(10-21(20)33-14-26-27-15-33)29-22-11-19(28-16-2-3-16)23-25-13-18(12-24)34(23)30-22/h4-5,10-11,13-16,28H,2-3,6-9H2,1H3,(H,29,30)
• InChIKey: BEPKALRJFDQZNM-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 115.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 59313716) is 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile is CN1CCN(c2ccc(Nc3cc(NC4CC4)c4ncc(C#N)n4n3)cc2-n2cnnc2)CC1.

What is the InChIKey of 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is BEPKALRJFDQZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N11/c1-31-6-8-32(9-7-31)20-5-4-17(10-21(20)33-14-26-27-15-33)29-22-11-19(28-16-2-3-16)23-25-13-18(12-24)34(23)30-22/h4-5,10-11,13-16,28H,2-3,6-9H2,1H3,(H,29,30).

What are the key properties of 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?

8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 455.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 59313716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).