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

C27H22ClN7O6S — CID 118596570

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

1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea (PubChem CID 118596570) has the molecular formula C27H22ClN7O6S and a molecular weight of 608.04 g/mol. Its IUPAC name is 1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
• PubChem CID: 118596570
• Molecular Formula: C27H22ClN7O6S
• Molecular Weight: 608.04 g/mol
• Exact Mass: 607.10
• IUPAC Name: 1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
• SMILES: CS(=O)(=O)c1ccc(Cl)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnc4ccc(OC5COC5)nn34)cc2)nc1
• InChI: InChI=1S/C27H22ClN7O6S/c1-42(37,38)23-7-4-17(28)10-21(23)33-26(36)32-18-11-30-27(31-12-18)41-19-5-2-16(3-6-19)22-13-29-24-8-9-25(34-35(22)24)40-20-14-39-15-20/h2-13,20H,14-15H2,1H3,(H2,32,33,36)
• InChIKey: XUFDUIKIARYCNN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 158.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.04
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea (CID 118596570) is 1-(5-chloro-2-methylsulfonylphenyl)-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-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea?

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

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

The InChIKey is XUFDUIKIARYCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O6S/c1-42(37,38)23-7-4-17(28)10-21(23)33-26(36)32-18-11-30-27(31-12-18)41-19-5-2-16(3-6-19)22-13-29-24-8-9-25(34-35(22)24)40-20-14-39-15-20/h2-13,20H,14-15H2,1H3,(H2,32,33,36).

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

1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea has a molecular weight of 608.04 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 118596570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).