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

C28H22F3N7O6S — CID 118596842

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

1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea (PubChem CID 118596842) has the molecular formula C28H22F3N7O6S and a molecular weight of 641.59 g/mol. Its IUPAC name is 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
• PubChem CID: 118596842
• Molecular Formula: C28H22F3N7O6S
• Molecular Weight: 641.59 g/mol
• Exact Mass: 641.13
• IUPAC Name: 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
• SMILES: CS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnc4ccc(OC5COC5)nn34)cc2)nc1
• InChI: InChI=1S/C28H22F3N7O6S/c1-45(40,41)23-7-4-17(28(29,30)31)10-21(23)36-26(39)35-18-11-33-27(34-12-18)44-19-5-2-16(3-6-19)22-13-32-24-8-9-25(37-38(22)24)43-20-14-42-15-20/h2-13,20H,14-15H2,1H3,(H2,35,36,39)
• InChIKey: ZXVAYKBBZTYVMP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 158.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea (CID 118596842) is 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea.

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

The canonical SMILES for 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea is CS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnc4ccc(OC5COC5)nn34)cc2)nc1.

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

The InChIKey is ZXVAYKBBZTYVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O6S/c1-45(40,41)23-7-4-17(28(29,30)31)10-21(23)36-26(39)35-18-11-33-27(34-12-18)44-19-5-2-16(3-6-19)22-13-32-24-8-9-25(37-38(22)24)43-20-14-42-15-20/h2-13,20H,14-15H2,1H3,(H2,35,36,39).

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

1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea has a molecular weight of 641.59 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 118596842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).