4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide

C25H18BrN5O — CID 58970127

IUPAC4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2cccc(-c3ccnc4cc(-c5ccncc5)nn34)c2)ccc1Br
InChIInChI=1S/C25H18BrN5O/c1-16-13-19(5-6-21(16)26)25(32)29-20-4-2-3-18(14-20)23-9-12-28-24-15-22(30-31(23)24)17-7-10-27-11-8-17/h2-15H,1H3,(H,29,32)
InChIKeyOOEUPQMJEDEEHY-UHFFFAOYSA-N
MW484.36 g/mol
LogP5.78
Rot. Bonds4

About 4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide

4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide (PubChem CID 58970127) has the molecular formula C25H18BrN5O and a molecular weight of 484.36 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide
PubChem CID58970127
Molecular FormulaC25H18BrN5O
Molecular Weight484.36 g/mol
Exact Mass483.07
IUPAC Name4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2cccc(-c3ccnc4cc(-c5ccncc5)nn34)c2)ccc1Br
InChIInChI=1S/C25H18BrN5O/c1-16-13-19(5-6-21(16)26)25(32)29-20-4-2-3-18(14-20)23-9-12-28-24-15-22(30-31(23)24)17-7-10-27-11-8-17/h2-15H,1H3,(H,29,32)
InChIKeyOOEUPQMJEDEEHY-UHFFFAOYSA-N
XLogP5.78
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide 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-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide?
The IUPAC name of 4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide (CID 58970127) is 4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide.
What is the SMILES notation for 4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide?
The canonical SMILES for 4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide is Cc1cc(C(=O)Nc2cccc(-c3ccnc4cc(-c5ccncc5)nn34)c2)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide?
The InChIKey is OOEUPQMJEDEEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O/c1-16-13-19(5-6-21(16)26)25(32)29-20-4-2-3-18(14-20)23-9-12-28-24-15-22(30-31(23)24)17-7-10-27-11-8-17/h2-15H,1H3,(H,29,32).
What are the key properties of 4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide?
4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide has a molecular weight of 484.36 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide is sourced from PubChem (CID 58970127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).