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

C23H15BrN6O3 — CID 70216989

IUPAC4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid
SMILESNc1c(Br)c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12
InChIInChI=1S/C23H15BrN6O3/c24-19-20(25)30-21(29-22(19)33-16-6-3-13(4-7-16)23(31)32)17(12-28-30)14-5-8-18(27-11-14)15-2-1-9-26-10-15/h1-12H,25H2,(H,31,32)
InChIKeyNUWLVOWQHRAIKD-UHFFFAOYSA-N
MW503.32 g/mol
LogP4.69
Rot. Bonds5

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

4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid (PubChem CID 70216989) has the molecular formula C23H15BrN6O3 and a molecular weight of 503.32 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]oxybenzoic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid
PubChem CID70216989
Molecular FormulaC23H15BrN6O3
Molecular Weight503.32 g/mol
Exact Mass502.04
IUPAC Name4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid
SMILESNc1c(Br)c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12
InChIInChI=1S/C23H15BrN6O3/c24-19-20(25)30-21(29-22(19)33-16-6-3-13(4-7-16)23(31)32)17(12-28-30)14-5-8-18(27-11-14)15-2-1-9-26-10-15/h1-12H,25H2,(H,31,32)
InChIKeyNUWLVOWQHRAIKD-UHFFFAOYSA-N
XLogP4.69
TPSA128.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.32
LogP ≤ 54.69
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-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid (CID 70216989) is 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic 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]oxybenzoic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid is Nc1c(Br)c(Oc2ccc(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]oxybenzoic acid?
The InChIKey is NUWLVOWQHRAIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN6O3/c24-19-20(25)30-21(29-22(19)33-16-6-3-13(4-7-16)23(31)32)17(12-28-30)14-5-8-18(27-11-14)15-2-1-9-26-10-15/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]oxybenzoic acid?
4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid has a molecular weight of 503.32 g/mol, XLogP of 4.69, 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-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid is sourced from PubChem (CID 70216989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).