4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C₂₁H₂₄BrN₅O₄ — CID 70213940

About 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70213940) has the molecular formula C₂₁H₂₄BrN₅O₄ and a molecular weight of 490.36 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 70213940
• Molecular Formula: C₂₁H₂₄BrN₅O₄
• Molecular Weight: 490.36 g/mol
• Exact Mass: 489.10
• IUPAC Name: 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
• SMILES: COCCOc1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)CC4)nc23)cn1
• InChI: InChI=1S/C21H24BrN5O4/c1-30-8-9-31-16-7-6-14(10-24-16)15-11-25-27-19(23)17(22)18(26-20(15)27)12-2-4-13(5-3-12)21(28)29/h6-7,10-13H,2-5,8-9,23H2,1H3,(H,28,29)
• InChIKey: UXYKCXSTGKNHOD-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 124.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.36
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70213940) is 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is COCCOc1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)CC4)nc23)cn1.

What is the InChIKey of 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The InChIKey is UXYKCXSTGKNHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4/c1-30-8-9-31-16-7-6-14(10-24-16)15-11-25-27-19(23)17(22)18(26-20(15)27)12-2-4-13(5-3-12)21(28)29/h6-7,10-13H,2-5,8-9,23H2,1H3,(H,28,29).

What are the key properties of 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 490.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70213940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70213940 — identifiers, structure, computed properties (public domain)

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