5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

C22H30N8O — CID 68925751

About 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 68925751) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 68925751
• Molecular Formula: C22H30N8O
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.25
• IUPAC Name: 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCOCCn1nc(CC)c2nc(N3CC4CC3CN4)nc(Nc3cc(C)ccn3)c21
• InChI: InChI=1S/C22H30N8O/c1-4-17-19-20(30(28-17)8-9-31-5-2)21(25-18-10-14(3)6-7-23-18)27-22(26-19)29-13-15-11-16(29)12-24-15/h6-7,10,15-16,24H,4-5,8-9,11-13H2,1-3H3,(H,23,25,26,27)
• InChIKey: QLEKJEBVWAJFQU-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	2.42
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-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 68925751) is 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(CC)c2nc(N3CC4CC3CN4)nc(Nc3cc(C)ccn3)c21.

What is the InChIKey of 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is QLEKJEBVWAJFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O/c1-4-17-19-20(30(28-17)8-9-31-5-2)21(25-18-10-14(3)6-7-23-18)27-22(26-19)29-13-15-11-16(29)12-24-15/h6-7,10,15-16,24H,4-5,8-9,11-13H2,1-3H3,(H,23,25,26,27).

What are the key properties of 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?

5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 422.54 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 68925751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).