1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea

C27H20ClN9O3 — CID 118596738

About 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea

1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea (PubChem CID 118596738) has the molecular formula C27H20ClN9O3 and a molecular weight of 553.97 g/mol. Its IUPAC name is 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
• PubChem CID: 118596738
• Molecular Formula: C27H20ClN9O3
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.14
• IUPAC Name: 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
• SMILES: COc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(Cl)ccc5-n5cccn5)cn4)cc3)n2n1
• InChI: InChI=1S/C27H20ClN9O3/c1-39-25-10-9-24-29-16-23(37(24)35-25)17-3-6-20(7-4-17)40-27-30-14-19(15-31-27)33-26(38)34-21-13-18(28)5-8-22(21)36-12-2-11-32-36/h2-16H,1H3,(H2,33,34,38)
• InChIKey: LBGGMWUYYAOIIR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 133.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?

The IUPAC name of 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea (CID 118596738) is 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea.

What is the SMILES notation for 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?

The canonical SMILES for 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea is COc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(Cl)ccc5-n5cccn5)cn4)cc3)n2n1.

What is the InChIKey of 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?

The InChIKey is LBGGMWUYYAOIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN9O3/c1-39-25-10-9-24-29-16-23(37(24)35-25)17-3-6-20(7-4-17)40-27-30-14-19(15-31-27)33-26(38)34-21-13-18(28)5-8-22(21)36-12-2-11-32-36/h2-16H,1H3,(H2,33,34,38).

What are the key properties of 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?

1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea has a molecular weight of 553.97 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-pyrazol-1-ylphenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 118596738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).