N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine

C16H18F3N9 — CID 146074590

About N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine

N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 146074590) has the molecular formula C16H18F3N9 and a molecular weight of 393.38 g/mol. Its IUPAC name is N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 146074590
• Molecular Formula: C16H18F3N9
• Molecular Weight: 393.38 g/mol
• Exact Mass: 393.16
• IUPAC Name: N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine
• SMILES: CCNc1ccnc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n1
• InChI: InChI=1S/C16H18F3N9/c1-2-20-11-5-6-21-15(22-11)27-9-7-26(8-10-27)13-4-3-12-23-24-14(16(17,18)19)28(12)25-13/h3-6H,2,7-10H2,1H3,(H,20,21,22)
• InChIKey: ZDOMGMVKSPLYQY-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 87.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.38
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine?

The IUPAC name of N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine (CID 146074590) is N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine?

The canonical SMILES for N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine is CCNc1ccnc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n1.

What is the InChIKey of N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine?

The InChIKey is ZDOMGMVKSPLYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N9/c1-2-20-11-5-6-21-15(22-11)27-9-7-26(8-10-27)13-4-3-12-23-24-14(16(17,18)19)28(12)25-13/h3-6H,2,7-10H2,1H3,(H,20,21,22).

What are the key properties of N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine?

N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 393.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 146074590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).