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

C24H23BrN6O3 — CID 70217385

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

4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70217385) has the molecular formula C24H23BrN6O3 and a molecular weight of 523.39 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 70217385
• Molecular Formula: C24H23BrN6O3
• Molecular Weight: 523.39 g/mol
• Exact Mass: 522.10
• IUPAC Name: 4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1cncc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1
• InChI: InChI=1S/C24H23BrN6O3/c1-34-17-8-16(9-27-11-17)19-7-6-15(10-28-19)18-12-29-31-22(26)20(25)21(30-23(18)31)13-2-4-14(5-3-13)24(32)33/h6-14H,2-5,26H2,1H3,(H,32,33)
• InChIKey: RWUYPODXWRNAKZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 128.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70217385) is 4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-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-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is COc1cncc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1.

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

The InChIKey is RWUYPODXWRNAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O3/c1-34-17-8-16(9-27-11-17)19-7-6-15(10-28-19)18-12-29-31-22(26)20(25)21(30-23(18)31)13-2-4-14(5-3-13)24(32)33/h6-14H,2-5,26H2,1H3,(H,32,33).

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

4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 523.39 g/mol, XLogP of 4.57, 5 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-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70217385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).