1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea

C28H31N9O — CID 123664766

About 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea

1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea (PubChem CID 123664766) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea
• PubChem CID: 123664766
• Molecular Formula: C28H31N9O
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea
• SMILES: Cc1cc(NC(=O)Nc2cc(C#Cc3cnc4ccc(N(C)C)nn34)ccn2)ccc1CN1CCNCC1
• InChI: InChI=1S/C28H31N9O/c1-20-16-23(6-5-22(20)19-36-14-12-29-13-15-36)32-28(38)33-25-17-21(10-11-30-25)4-7-24-18-31-26-8-9-27(35(2)3)34-37(24)26/h5-6,8-11,16-18,29H,12-15,19H2,1-3H3,(H2,30,32,33,38)
• InChIKey: ITNNJULBLKXEKE-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 102.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea?

The IUPAC name of 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea (CID 123664766) is 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea?

The canonical SMILES for 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea is Cc1cc(NC(=O)Nc2cc(C#Cc3cnc4ccc(N(C)C)nn34)ccn2)ccc1CN1CCNCC1.

What is the InChIKey of 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea?

The InChIKey is ITNNJULBLKXEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-20-16-23(6-5-22(20)19-36-14-12-29-13-15-36)32-28(38)33-25-17-21(10-11-30-25)4-7-24-18-31-26-8-9-27(35(2)3)34-37(24)26/h5-6,8-11,16-18,29H,12-15,19H2,1-3H3,(H2,30,32,33,38).

What are the key properties of 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea?

1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea has a molecular weight of 509.62 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[6-(dimethylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-3-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 123664766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).