2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H32N8O4 — CID 67294326

About 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294326) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 67294326
• Molecular Formula: C28H32N8O4
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCCOC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5ccn(C)n5)nc4)cnn3c(N)c1C(C)=O)C2
• InChI: InChI=1S/C28H32N8O4/c1-16(37)24-25(18-12-19-5-6-20(13-18)35(19)28(38)40-11-10-39-3)32-27-21(15-31-36(27)26(24)29)17-4-7-22(30-14-17)23-8-9-34(2)33-23/h4,7-9,14-15,18-20H,5-6,10-13,29H2,1-3H3
• InChIKey: YNIHUXOJQWPZEX-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 142.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294326) is 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCCOC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5ccn(C)n5)nc4)cnn3c(N)c1C(C)=O)C2.

What is the InChIKey of 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YNIHUXOJQWPZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-16(37)24-25(18-12-19-5-6-20(13-18)35(19)28(38)40-11-10-39-3)32-27-21(15-31-36(27)26(24)29)17-4-7-22(30-14-17)23-8-9-34(2)33-23/h4,7-9,14-15,18-20H,5-6,10-13,29H2,1-3H3.

What are the key properties of 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 544.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).