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

IUPAC4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cncc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1
InChIInChI=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)
InChIKeyRWUYPODXWRNAKZ-UHFFFAOYSA-N
MW523.39 g/mol
LogP4.57
Rot. Bonds5

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 Name4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID70217385
Molecular FormulaC24H23BrN6O3
Molecular Weight523.39 g/mol
Exact Mass522.10
IUPAC Name4-[7-amino-6-bromo-3-[6-(5-methoxy-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cncc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1
InChIInChI=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)
InChIKeyRWUYPODXWRNAKZ-UHFFFAOYSA-N
XLogP4.57
TPSA128.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).