Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C₃₀H₂₉N₇O₂ — CID 141252919

About Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 141252919) has the molecular formula C₃₀H₂₉N₇O₂ and a molecular weight of 519.61 g/mol. Its IUPAC name is ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 141252919
• Molecular Formula: C₃₀H₂₉N₇O₂
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc(-c5ncc[nH]5)c4)c(-c4ccncc4)nn13)C2
• InChI: InChI=1S/C30H29N7O2/c1-2-39-30(38)36-23-6-7-24(36)18-22(17-23)25-10-13-34-29-26(27(35-37(25)29)19-8-11-31-12-9-19)20-4-3-5-21(16-20)28-32-14-15-33-28/h3-5,8-16,22-24H,2,6-7,17-18H2,1H3,(H,32,33)
• InChIKey: YAWKAPMGGOLBCO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 141252919) is ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc(-c5ncc[nH]5)c4)c(-c4ccncc4)nn13)C2.

What is the InChIKey of Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YAWKAPMGGOLBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-2-39-30(38)36-23-6-7-24(36)18-22(17-23)25-10-13-34-29-26(27(35-37(25)29)19-8-11-31-12-9-19)20-4-3-5-21(16-20)28-32-14-15-33-28/h3-5,8-16,22-24H,2,6-7,17-18H2,1H3,(H,32,33).

What are the key properties of Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 141252919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141252919 — identifiers, structure, computed properties (public domain)

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