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

C25H18BrN5O3 — CID 46946347

IUPAC2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid
SMILESNc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C25H18BrN5O3/c26-22-23(27)31-24(30-25(22)34-18-9-6-15(7-10-18)12-21(32)33)19(14-29-31)17-8-11-20(28-13-17)16-4-2-1-3-5-16/h1-11,13-14H,12,27H2,(H,32,33)
InChIKeyLOXNJDWMLJTMJF-UHFFFAOYSA-N
MW516.36 g/mol
LogP5.22
Rot. Bonds6

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

2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid (PubChem CID 46946347) has the molecular formula C25H18BrN5O3 and a molecular weight of 516.36 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid
PubChem CID46946347
Molecular FormulaC25H18BrN5O3
Molecular Weight516.36 g/mol
Exact Mass515.06
IUPAC Name2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid
SMILESNc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C25H18BrN5O3/c26-22-23(27)31-24(30-25(22)34-18-9-6-15(7-10-18)12-21(32)33)19(14-29-31)17-8-11-20(28-13-17)16-4-2-1-3-5-16/h1-11,13-14H,12,27H2,(H,32,33)
InChIKeyLOXNJDWMLJTMJF-UHFFFAOYSA-N
XLogP5.22
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.36
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid (CID 46946347) is 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid is Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid?
The InChIKey is LOXNJDWMLJTMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O3/c26-22-23(27)31-24(30-25(22)34-18-9-6-15(7-10-18)12-21(32)33)19(14-29-31)17-8-11-20(28-13-17)16-4-2-1-3-5-16/h1-11,13-14H,12,27H2,(H,32,33).
What are the key properties of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid?
2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid has a molecular weight of 516.36 g/mol, XLogP of 5.22, 6 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-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 46946347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).