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

C23H15BrN6O2 — CID 46946544

IUPAC4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
SMILESNc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12
InChIInChI=1S/C23H15BrN6O2/c24-19-20(13-3-5-14(6-4-13)23(31)32)29-22-17(12-28-30(22)21(19)25)15-7-8-18(27-11-15)16-2-1-9-26-10-16/h1-12H,25H2,(H,31,32)
InChIKeyHYADOJFVAKVWBB-UHFFFAOYSA-N
MW487.32 g/mol
LogP4.56
Rot. Bonds4

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

4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid (PubChem CID 46946544) has the molecular formula C23H15BrN6O2 and a molecular weight of 487.32 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
PubChem CID46946544
Molecular FormulaC23H15BrN6O2
Molecular Weight487.32 g/mol
Exact Mass486.04
IUPAC Name4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
SMILESNc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12
InChIInChI=1S/C23H15BrN6O2/c24-19-20(13-3-5-14(6-4-13)23(31)32)29-22-17(12-28-30(22)21(19)25)15-7-8-18(27-11-15)16-2-1-9-26-10-16/h1-12H,25H2,(H,31,32)
InChIKeyHYADOJFVAKVWBB-UHFFFAOYSA-N
XLogP4.56
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
4-[[8-(2-Propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199136
6-phenyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 2535053
6-(3-Bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 2123111
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
6-(pyridin-3-yl)-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16367113
6-(3-Hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600112
6-[4-(Hydroxymethyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600114
6-(3-Chlorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600116
6-(4-Chlorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600117

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid (CID 46946544) is 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid is Nc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.
What is the InChIKey of 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?
The InChIKey is HYADOJFVAKVWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN6O2/c24-19-20(13-3-5-14(6-4-13)23(31)32)29-22-17(12-28-30(22)21(19)25)15-7-8-18(27-11-15)16-2-1-9-26-10-16/h1-12H,25H2,(H,31,32).
What are the key properties of 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?
4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid has a molecular weight of 487.32 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 46946544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).