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

C22H30N8O — CID 58935458

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

5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 58935458) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 58935458
• Molecular Formula: C22H30N8O
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.25
• IUPAC Name: 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCOCCn1nc(C)c2nc(N3CC4CCC(C3)N4)nc(Nc3cc(C)ccn3)c21
• InChI: InChI=1S/C22H30N8O/c1-4-31-10-9-30-20-19(15(3)28-30)26-22(29-12-16-5-6-17(13-29)24-16)27-21(20)25-18-11-14(2)7-8-23-18/h7-8,11,16-17,24H,4-6,9-10,12-13H2,1-3H3,(H,23,25,26,27)
• InChIKey: RWCKQDSMAQJHFU-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	2.56
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)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 58935458) is 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

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

The canonical SMILES for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(C)c2nc(N3CC4CCC(C3)N4)nc(Nc3cc(C)ccn3)c21.

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

The InChIKey is RWCKQDSMAQJHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O/c1-4-31-10-9-30-20-19(15(3)28-30)26-22(29-12-16-5-6-17(13-29)24-16)27-21(20)25-18-11-14(2)7-8-23-18/h7-8,11,16-17,24H,4-6,9-10,12-13H2,1-3H3,(H,23,25,26,27).

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

5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 422.54 g/mol, XLogP of 2.56, 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)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 58935458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).