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

IUPAC1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
SMILESCS(=O)(=O)c1ccc(Cl)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnc4ccc(OC5COC5)nn34)cc2)nc1
InChIInChI=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)
InChIKeyXUFDUIKIARYCNN-UHFFFAOYSA-N
MW608.04 g/mol
LogP4.46
Rot. Bonds8

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 Name1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
PubChem CID118596570
Molecular FormulaC27H22ClN7O6S
Molecular Weight608.04 g/mol
Exact Mass607.10
IUPAC Name1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
SMILESCS(=O)(=O)c1ccc(Cl)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnc4ccc(OC5COC5)nn34)cc2)nc1
InChIInChI=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)
InChIKeyXUFDUIKIARYCNN-UHFFFAOYSA-N
XLogP4.46
TPSA158.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.04
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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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).