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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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).