1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C30H29F3N8O — CID 123496306

About 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 123496306) has the molecular formula C30H29F3N8O and a molecular weight of 574.61 g/mol. Its IUPAC name is 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 123496306
• Molecular Formula: C30H29F3N8O
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.24
• IUPAC Name: 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5ccc(C6CC6)nn45)ccn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H29F3N8O/c1-39-12-14-40(15-13-39)19-22-5-6-23(17-25(22)30(31,32)33)36-29(42)37-27-16-20(10-11-34-27)2-7-24-18-35-28-9-8-26(21-3-4-21)38-41(24)28/h5-6,8-11,16-18,21H,3-4,12-15,19H2,1H3,(H2,34,36,37,42)
• InChIKey: UNNLNDMDFWVHEU-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 90.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 123496306) is 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5ccc(C6CC6)nn45)ccn3)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is UNNLNDMDFWVHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O/c1-39-12-14-40(15-13-39)19-22-5-6-23(17-25(22)30(31,32)33)36-29(42)37-27-16-20(10-11-34-27)2-7-24-18-35-28-9-8-26(21-3-4-21)38-41(24)28/h5-6,8-11,16-18,21H,3-4,12-15,19H2,1H3,(H2,34,36,37,42).

What are the key properties of 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 574.61 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123496306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).