2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid

C23H16BrN5O3 — CID 66733344

IUPAC2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid
SMILESNc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H16BrN5O3/c24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15/h1-8,10-12H,9,25H2,(H,30,31)
InChIKeyWEHMOUKAAGQMFZ-UHFFFAOYSA-N
MW490.32 g/mol
LogP4.71
Rot. Bonds5

About 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid

2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid (PubChem CID 66733344) has the molecular formula C23H16BrN5O3 and a molecular weight of 490.32 g/mol. Its IUPAC name is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid
PubChem CID66733344
Molecular FormulaC23H16BrN5O3
Molecular Weight490.32 g/mol
Exact Mass489.04
IUPAC Name2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid
SMILESNc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H16BrN5O3/c24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15/h1-8,10-12H,9,25H2,(H,30,31)
InChIKeyWEHMOUKAAGQMFZ-UHFFFAOYSA-N
XLogP4.71
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
N,N-Dimethyl-3-(4-(3-(4-quinolinyl)pyrazolo(1,5-a)pyrimidin-6-yl)phenoxy)-1-propanamine
CID 50997749
4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 44223357
6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212
5-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid)
CID 57339378
6-(4-Methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600544
6-(4-Octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600545
6-(4-Phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600674
6-[4-[(4-Methoxyphenyl)methoxy]phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600675
3-[3-(4-methoxyphenyl)pyrazolo[1,5-a]quinazolin-5-yl]oxy-N,N-dimethylpropan-1-amine
CID 73333745
3-[4-(3-Phenylmethoxy-1-pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137631654

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid?
The IUPAC name of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid (CID 66733344) is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid is Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid?
The InChIKey is WEHMOUKAAGQMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5O3/c24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15/h1-8,10-12H,9,25H2,(H,30,31).
What are the key properties of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid?
2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid has a molecular weight of 490.32 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid is sourced from PubChem (CID 66733344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).