5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine

C23H32N8O2 — CID 11532546

About 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11532546) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 11532546
• Molecular Formula: C23H32N8O2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.26
• IUPAC Name: 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCOCCn1nc(COC)c2nc(N3C[C@@H]4C[C@H]3CN4)nc(Nc3cccc(CC)n3)c21
• InChI: InChI=1S/C23H32N8O2/c1-4-15-7-6-8-19(25-15)26-22-21-20(18(14-32-3)29-31(21)9-10-33-5-2)27-23(28-22)30-13-16-11-17(30)12-24-16/h6-8,16-17,24H,4-5,9-14H2,1-3H3,(H,25,26,27,28)/t16-,17-/m0/s1
• InChIKey: WLMADZDSQBDONK-IRXDYDNUSA-N
• XLogP: 2.26
• TPSA: 102.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	2.26
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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 11532546) is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(COC)c2nc(N3C[C@@H]4C[C@H]3CN4)nc(Nc3cccc(CC)n3)c21.

What is the InChIKey of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is WLMADZDSQBDONK-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-4-15-7-6-8-19(25-15)26-22-21-20(18(14-32-3)29-31(21)9-10-33-5-2)27-23(28-22)30-13-16-11-17(30)12-24-16/h6-8,16-17,24H,4-5,9-14H2,1-3H3,(H,25,26,27,28)/t16-,17-/m0/s1.

What are the key properties of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine?

5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 452.56 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11532546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).