3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C28H28N8O2 — CID 46833194

About 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 46833194) has the molecular formula C28H28N8O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

• Compound Name: 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• PubChem CID: 46833194
• Molecular Formula: C28H28N8O2
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.23
• IUPAC Name: 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• SMILES: c1ccc(Nc2ccc3nnc(Cc4cccc(-c5ncc(OCCN6CCOCC6)cn5)c4)n3n2)cc1
• InChI: InChI=1S/C28H28N8O2/c1-2-7-23(8-3-1)31-25-9-10-26-32-33-27(36(26)34-25)18-21-5-4-6-22(17-21)28-29-19-24(20-30-28)38-16-13-35-11-14-37-15-12-35/h1-10,17,19-20H,11-16,18H2,(H,31,34)
• InChIKey: WUENGVHVSLJZLD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 102.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The IUPAC name of 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 46833194) is 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

What is the SMILES notation for 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The canonical SMILES for 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is c1ccc(Nc2ccc3nnc(Cc4cccc(-c5ncc(OCCN6CCOCC6)cn5)c4)n3n2)cc1.

What is the InChIKey of 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The InChIKey is WUENGVHVSLJZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O2/c1-2-7-23(8-3-1)31-25-9-10-26-32-33-27(36(26)34-25)18-21-5-4-6-22(17-21)28-29-19-24(20-30-28)38-16-13-35-11-14-37-15-12-35/h1-10,17,19-20H,11-16,18H2,(H,31,34).

What are the key properties of 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 508.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 46833194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).