2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid

C24H26N6O2 — CID 170344508

About 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid

2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid (PubChem CID 170344508) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
• PubChem CID: 170344508
• Molecular Formula: C24H26N6O2
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.21
• IUPAC Name: 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CC(C)(C)C3)n3cnnc3c2c1
• InChI: InChI=1S/C24H26N6O2/c1-14-9-17(15(2)26-19-8-6-5-7-16(19)22(31)32)20-18(10-14)21-28-25-13-30(21)23(27-20)29-11-24(3,4)12-29/h5-10,13,15,26H,11-12H2,1-4H3,(H,31,32)
• InChIKey: OONUXIVDQBSMEM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 95.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid (CID 170344508) is 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CC(C)(C)C3)n3cnnc3c2c1.

What is the InChIKey of 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?

The InChIKey is OONUXIVDQBSMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-14-9-17(15(2)26-19-8-6-5-7-16(19)22(31)32)20-18(10-14)21-28-25-13-30(21)23(27-20)29-11-24(3,4)12-29/h5-10,13,15,26H,11-12H2,1-4H3,(H,31,32).

What are the key properties of 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?

2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid has a molecular weight of 430.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-(3,3-dimethylazetidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170344508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).