1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

C29H27F3N8O2 — CID 144687450

About 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 144687450) has the molecular formula C29H27F3N8O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 144687450
• Molecular Formula: C29H27F3N8O2
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.22
• IUPAC Name: 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)(C)CNc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cccc(C(F)(F)F)c5)cn4)cc3)n2n1
• InChI: InChI=1S/C29H27F3N8O2/c1-28(2,3)17-36-24-11-12-25-33-16-23(40(25)39-24)18-7-9-22(10-8-18)42-27-34-14-21(15-35-27)38-26(41)37-20-6-4-5-19(13-20)29(30,31)32/h4-16H,17H2,1-3H3,(H,36,39)(H2,37,38,41)
• InChIKey: HVXPYYAHCCIZDM-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 144687450) is 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)CNc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cccc(C(F)(F)F)c5)cn4)cc3)n2n1.

What is the InChIKey of 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is HVXPYYAHCCIZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O2/c1-28(2,3)17-36-24-11-12-25-33-16-23(40(25)39-24)18-7-9-22(10-8-18)42-27-34-14-21(15-35-27)38-26(41)37-20-6-4-5-19(13-20)29(30,31)32/h4-16H,17H2,1-3H3,(H,36,39)(H2,37,38,41).

What are the key properties of 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 576.58 g/mol, XLogP of 7.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 144687450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).