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

C25H28N6O2 — CID 170344498

IUPAC2-[1-[5-(3,3-dimethylpyrrolidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)C3)n3cnnc3c2c1
InChIInChI=1S/C25H28N6O2/c1-15-11-18(16(2)27-20-8-6-5-7-17(20)23(32)33)21-19(12-15)22-29-26-14-31(22)24(28-21)30-10-9-25(3,4)13-30/h5-8,11-12,14,16,27H,9-10,13H2,1-4H3,(H,32,33)
InChIKeyKXHUFQVTEKGSLJ-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.69
Rot. Bonds5

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

2-[1-[5-(3,3-dimethylpyrrolidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid (PubChem CID 170344498) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[1-[5-(3,3-dimethylpyrrolidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[5-(3,3-dimethylpyrrolidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
PubChem CID170344498
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[1-[5-(3,3-dimethylpyrrolidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)C3)n3cnnc3c2c1
InChIInChI=1S/C25H28N6O2/c1-15-11-18(16(2)27-20-8-6-5-7-17(20)23(32)33)21-19(12-15)22-29-26-14-31(22)24(28-21)30-10-9-25(3,4)13-30/h5-8,11-12,14,16,27H,9-10,13H2,1-4H3,(H,32,33)
InChIKeyKXHUFQVTEKGSLJ-UHFFFAOYSA-N
XLogP4.69
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(3,3-dimethylpyrrolidin-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-dimethylpyrrolidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid (CID 170344498) is 2-[1-[5-(3,3-dimethylpyrrolidin-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-dimethylpyrrolidin-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-dimethylpyrrolidin-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(N3CCC(C)(C)C3)n3cnnc3c2c1.
What is the InChIKey of 2-[1-[5-(3,3-dimethylpyrrolidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?
The InChIKey is KXHUFQVTEKGSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15-11-18(16(2)27-20-8-6-5-7-17(20)23(32)33)21-19(12-15)22-29-26-14-31(22)24(28-21)30-10-9-25(3,4)13-30/h5-8,11-12,14,16,27H,9-10,13H2,1-4H3,(H,32,33).
What are the key properties of 2-[1-[5-(3,3-dimethylpyrrolidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?
2-[1-[5-(3,3-dimethylpyrrolidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid has a molecular weight of 444.54 g/mol, XLogP of 4.69, 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-dimethylpyrrolidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170344498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).