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

C23H25N11O — CID 59313732

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

8-(cyclopropylamino)-6-[4-(morpholin-3-ylmethylamino)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 59313732) has the molecular formula C23H25N11O and a molecular weight of 471.53 g/mol. Its IUPAC name is 8-(cyclopropylamino)-6-[4-(morpholin-3-ylmethylamino)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 8-(cyclopropylamino)-6-[4-(morpholin-3-ylmethylamino)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 59313732
• Molecular Formula: C23H25N11O
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.22
• IUPAC Name: 8-(cyclopropylamino)-6-[4-(morpholin-3-ylmethylamino)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
• SMILES: N#Cc1cnc2c(NC3CC3)cc(Nc3ccc(NCC4COCCN4)c(-n4cnnc4)c3)nn12
• InChI: InChI=1S/C23H25N11O/c24-9-18-11-27-23-20(30-15-1-2-15)8-22(32-34(18)23)31-16-3-4-19(21(7-16)33-13-28-29-14-33)26-10-17-12-35-6-5-25-17/h3-4,7-8,11,13-15,17,25-26,30H,1-2,5-6,10,12H2,(H,31,32)
• InChIKey: WTYBSLNNROKKPW-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 142.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-(cyclopropylamino)-6-[4-(morpholin-3-ylmethylamino)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 59313732) is 8-(cyclopropylamino)-6-[4-(morpholin-3-ylmethylamino)-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-(morpholin-3-ylmethylamino)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 8-(cyclopropylamino)-6-[4-(morpholin-3-ylmethylamino)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnc2c(NC3CC3)cc(Nc3ccc(NCC4COCCN4)c(-n4cnnc4)c3)nn12.

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

The InChIKey is WTYBSLNNROKKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N11O/c24-9-18-11-27-23-20(30-15-1-2-15)8-22(32-34(18)23)31-16-3-4-19(21(7-16)33-13-28-29-14-33)26-10-17-12-35-6-5-25-17/h3-4,7-8,11,13-15,17,25-26,30H,1-2,5-6,10,12H2,(H,31,32).

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

8-(cyclopropylamino)-6-[4-(morpholin-3-ylmethylamino)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 471.53 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylamino)-6-[4-(morpholin-3-ylmethylamino)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 59313732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).