5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C22H27F3N8O — CID 11397387

About 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11397387) has the molecular formula C22H27F3N8O and a molecular weight of 476.51 g/mol. Its IUPAC name is 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 11397387
• Molecular Formula: C22H27F3N8O
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.23
• IUPAC Name: 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: Cc1cccc(Nc2nc(N3CC4CCC(C3)N4)nc3c(C)nn(CCOCC(F)(F)F)c23)n1
• InChI: InChI=1S/C22H27F3N8O/c1-13-4-3-5-17(26-13)28-20-19-18(14(2)31-33(19)8-9-34-12-22(23,24)25)29-21(30-20)32-10-15-6-7-16(11-32)27-15/h3-5,15-16,27H,6-12H2,1-2H3,(H,26,28,29,30)
• InChIKey: CJTUXUALCOEMSG-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	3.10
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 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 11397387) is 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is Cc1cccc(Nc2nc(N3CC4CCC(C3)N4)nc3c(C)nn(CCOCC(F)(F)F)c23)n1.

What is the InChIKey of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is CJTUXUALCOEMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8O/c1-13-4-3-5-17(26-13)28-20-19-18(14(2)31-33(19)8-9-34-12-22(23,24)25)29-21(30-20)32-10-15-6-7-16(11-32)27-15/h3-5,15-16,27H,6-12H2,1-2H3,(H,26,28,29,30).

What are the key properties of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 476.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-methyl-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11397387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).