4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid

C23H22BrN5O3 — CID 70213898

IUPAC4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(OCC2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H22BrN5O3/c24-19-20(25)29-21(28-22(19)32-12-13-5-7-14(8-6-13)23(30)31)17(11-27-29)16-9-15-3-1-2-4-18(15)26-10-16/h1-4,9-11,13-14H,5-8,12,25H2,(H,30,31)
InChIKeyHNRNKZUQELVNGD-UHFFFAOYSA-N
MW496.37 g/mol
LogP4.56
Rot. Bonds5

About 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid

4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 70213898) has the molecular formula C23H22BrN5O3 and a molecular weight of 496.37 g/mol. Its IUPAC name is 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID70213898
Molecular FormulaC23H22BrN5O3
Molecular Weight496.37 g/mol
Exact Mass495.09
IUPAC Name4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(OCC2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H22BrN5O3/c24-19-20(25)29-21(28-22(19)32-12-13-5-7-14(8-6-13)23(30)31)17(11-27-29)16-9-15-3-1-2-4-18(15)26-10-16/h1-4,9-11,13-14H,5-8,12,25H2,(H,30,31)
InChIKeyHNRNKZUQELVNGD-UHFFFAOYSA-N
XLogP4.56
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid (CID 70213898) is 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid is Nc1c(Br)c(OCC2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is HNRNKZUQELVNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O3/c24-19-20(25)29-21(28-22(19)32-12-13-5-7-14(8-6-13)23(30)31)17(11-27-29)16-9-15-3-1-2-4-18(15)26-10-16/h1-4,9-11,13-14H,5-8,12,25H2,(H,30,31).
What are the key properties of 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid?
4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 496.37 g/mol, XLogP of 4.56, 5 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-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70213898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).