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

C22H30N8O2 — CID 58935555

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

5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 58935555) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 58935555
• Molecular Formula: C22H30N8O2
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.25
• IUPAC Name: 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCOCCn1nc(COC)c2nc(N3C[C@H]4C[C@@H]3CN4)nc(Nc3cc(C)ccn3)c21
• InChI: InChI=1S/C22H30N8O2/c1-4-32-8-7-30-20-19(17(28-30)13-31-3)26-22(29-12-15-10-16(29)11-24-15)27-21(20)25-18-9-14(2)5-6-23-18/h5-6,9,15-16,24H,4,7-8,10-13H2,1-3H3,(H,23,25,26,27)/t15-,16-/m1/s1
• InChIKey: UDOHICIHINNDDO-HZPDHXFCSA-N
• XLogP: 2.01
• TPSA: 102.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 58935555) is 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

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

The canonical SMILES for 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(COC)c2nc(N3C[C@H]4C[C@@H]3CN4)nc(Nc3cc(C)ccn3)c21.

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

The InChIKey is UDOHICIHINNDDO-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-4-32-8-7-30-20-19(17(28-30)13-31-3)26-22(29-12-15-10-16(29)11-24-15)27-21(20)25-18-9-14(2)5-6-23-18/h5-6,9,15-16,24H,4,7-8,10-13H2,1-3H3,(H,23,25,26,27)/t15-,16-/m1/s1.

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

5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 438.54 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 58935555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).