6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C18H19F3N10O — CID 155975615

About 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 155975615) has the molecular formula C18H19F3N10O and a molecular weight of 448.41 g/mol. Its IUPAC name is 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 155975615
• Molecular Formula: C18H19F3N10O
• Molecular Weight: 448.41 g/mol
• Exact Mass: 448.17
• IUPAC Name: 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: COCCn1cnc2c(N3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)ncnc21
• InChI: InChI=1S/C18H19F3N10O/c1-32-9-8-30-11-24-14-15(22-10-23-16(14)30)29-6-4-28(5-7-29)13-3-2-12-25-26-17(18(19,20)21)31(12)27-13/h2-3,10-11H,4-9H2,1H3
• InChIKey: HASBJPBCOHCHOY-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 102.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.41
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 155975615) is 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is COCCn1cnc2c(N3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)ncnc21.

What is the InChIKey of 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is HASBJPBCOHCHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N10O/c1-32-9-8-30-11-24-14-15(22-10-23-16(14)30)29-6-4-28(5-7-29)13-3-2-12-25-26-17(18(19,20)21)31(12)27-13/h2-3,10-11H,4-9H2,1H3.

What are the key properties of 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 448.41 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 155975615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).