3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C21H27F3N8O — CID 46887568

About 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 46887568) has the molecular formula C21H27F3N8O and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 46887568
• Molecular Formula: C21H27F3N8O
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.23
• IUPAC Name: 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCc1nn(CCOCC(F)(F)F)c2c(Nc3cc(C)ccn3)nc(N3CCNCC3)nc12
• InChI: InChI=1S/C21H27F3N8O/c1-3-15-17-18(32(30-15)10-11-33-13-21(22,23)24)19(27-16-12-14(2)4-5-26-16)29-20(28-17)31-8-6-25-7-9-31/h4-5,12,25H,3,6-11,13H2,1-2H3,(H,26,27,28,29)
• InChIKey: FGSINUUPXUCXID-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 46887568) is 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCc1nn(CCOCC(F)(F)F)c2c(Nc3cc(C)ccn3)nc(N3CCNCC3)nc12.

What is the InChIKey of 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is FGSINUUPXUCXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N8O/c1-3-15-17-18(32(30-15)10-11-33-13-21(22,23)24)19(27-16-12-14(2)4-5-26-16)29-20(28-17)31-8-6-25-7-9-31/h4-5,12,25H,3,6-11,13H2,1-2H3,(H,26,27,28,29).

What are the key properties of 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 464.50 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 46887568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).