3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal

C31H34N6O5 — CID 123468985

About 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal

3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal (PubChem CID 123468985) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal.

Molecular Properties

• Compound Name: 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal
• PubChem CID: 123468985
• Molecular Formula: C31H34N6O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.26
• IUPAC Name: 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal
• SMILES: COc1ccc(-c2ccc(-c3cnn4c(N)c(CC(C=O)OC)c(C5CC6CCC(C5)N6C(=O)CO)nc34)cn2)cc1
• InChI: InChI=1S/C31H34N6O5/c1-41-23-8-3-18(4-9-23)27-10-5-19(14-33-27)26-15-34-37-30(32)25(13-24(16-38)42-2)29(35-31(26)37)20-11-21-6-7-22(12-20)36(21)28(40)17-39/h3-5,8-10,14-16,20-22,24,39H,6-7,11-13,17,32H2,1-2H3
• InChIKey: DOFXSZSIEXUWCQ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 145.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal?

The IUPAC name of 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal (CID 123468985) is 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal.

What is the SMILES notation for 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal?

The canonical SMILES for 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal is COc1ccc(-c2ccc(-c3cnn4c(N)c(CC(C=O)OC)c(C5CC6CCC(C5)N6C(=O)CO)nc34)cn2)cc1.

What is the InChIKey of 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal?

The InChIKey is DOFXSZSIEXUWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5/c1-41-23-8-3-18(4-9-23)27-10-5-19(14-33-27)26-15-34-37-30(32)25(13-24(16-38)42-2)29(35-31(26)37)20-11-21-6-7-22(12-20)36(21)28(40)17-39/h3-5,8-10,14-16,20-22,24,39H,6-7,11-13,17,32H2,1-2H3.

What are the key properties of 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal?

3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal has a molecular weight of 570.65 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-amino-5-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-methoxypropanal is sourced from PubChem (CID 123468985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).