4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid

C28H26BrN5O3 — CID 123842402

About 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid

4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid (PubChem CID 123842402) has the molecular formula C28H26BrN5O3 and a molecular weight of 560.45 g/mol. Its IUPAC name is 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid
• PubChem CID: 123842402
• Molecular Formula: C28H26BrN5O3
• Molecular Weight: 560.45 g/mol
• Exact Mass: 559.12
• IUPAC Name: 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid
• SMILES: O=C(Nc1cccc(C(CCN2CCC2)Nc2ncnc3c(C(=O)O)cccc23)c1)c1ccc(Br)cc1
• InChI: InChI=1S/C28H26BrN5O3/c29-20-10-8-18(9-11-20)27(35)32-21-5-1-4-19(16-21)24(12-15-34-13-3-14-34)33-26-22-6-2-7-23(28(36)37)25(22)30-17-31-26/h1-2,4-11,16-17,24H,3,12-15H2,(H,32,35)(H,36,37)(H,30,31,33)
• InChIKey: OZKJHKMTLBMDSX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.45
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid?

The IUPAC name of 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid (CID 123842402) is 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid.

What is the SMILES notation for 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid?

The canonical SMILES for 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid is O=C(Nc1cccc(C(CCN2CCC2)Nc2ncnc3c(C(=O)O)cccc23)c1)c1ccc(Br)cc1.

What is the InChIKey of 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid?

The InChIKey is OZKJHKMTLBMDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O3/c29-20-10-8-18(9-11-20)27(35)32-21-5-1-4-19(16-21)24(12-15-34-13-3-14-34)33-26-22-6-2-7-23(28(36)37)25(22)30-17-31-26/h1-2,4-11,16-17,24H,3,12-15H2,(H,32,35)(H,36,37)(H,30,31,33).

What are the key properties of 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid?

4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 560.45 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 123842402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).