3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid

C25H21Br2N3O2 — CID 169157790

IUPAC3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(Br)cccc12
InChIInChI=1S/C25H21Br2N3O2/c26-19-9-4-8-18(16-19)24-28-23-20(10-5-11-21(23)27)25(29-24)30(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,31,32)
InChIKeyJKZZMCJHLOVHJX-UHFFFAOYSA-N
MW555.27 g/mol
LogP6.35
Rot. Bonds8

About 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid

3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid (PubChem CID 169157790) has the molecular formula C25H21Br2N3O2 and a molecular weight of 555.27 g/mol. Its IUPAC name is 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
PubChem CID169157790
Molecular FormulaC25H21Br2N3O2
Molecular Weight555.27 g/mol
Exact Mass553.00
IUPAC Name3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(Br)cccc12
InChIInChI=1S/C25H21Br2N3O2/c26-19-9-4-8-18(16-19)24-28-23-20(10-5-11-21(23)27)25(29-24)30(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,31,32)
InChIKeyJKZZMCJHLOVHJX-UHFFFAOYSA-N
XLogP6.35
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.27
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic 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 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid (CID 169157790) is 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid is O=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(Br)cccc12.
What is the InChIKey of 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The InChIKey is JKZZMCJHLOVHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2N3O2/c26-19-9-4-8-18(16-19)24-28-23-20(10-5-11-21(23)27)25(29-24)30(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,31,32).
What are the key properties of 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid has a molecular weight of 555.27 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 169157790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).