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

IUPAC4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOCCOc1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)CC4)nc23)cn1
InChIInChI=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)
InChIKeyUXYKCXSTGKNHOD-UHFFFAOYSA-N
MW490.36 g/mol
LogP3.52
Rot. Bonds7

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 Name4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID70213940
Molecular FormulaC21H24BrN5O4
Molecular Weight490.36 g/mol
Exact Mass489.10
IUPAC Name4-[7-amino-6-bromo-3-[6-(2-methoxyethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOCCOc1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)CC4)nc23)cn1
InChIInChI=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)
InChIKeyUXYKCXSTGKNHOD-UHFFFAOYSA-N
XLogP3.52
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).