6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid

C25H18ClN7O2 — CID 170344393

IUPAC6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3cccc(C#N)c3)n3cnnc3c2c1
InChIInChI=1S/C25H18ClN7O2/c1-13-8-17(14(2)29-19-6-7-20(26)30-22(19)25(34)35)21-18(9-13)24-32-28-12-33(24)23(31-21)16-5-3-4-15(10-16)11-27/h3-10,12,14,29H,1-2H3,(H,34,35)
InChIKeyIOQYSCPTYUFXMQ-UHFFFAOYSA-N
MW483.92 g/mol
LogP5.04
Rot. Bonds5

About 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid

6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 170344393) has the molecular formula C25H18ClN7O2 and a molecular weight of 483.92 g/mol. Its IUPAC name is 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid
PubChem CID170344393
Molecular FormulaC25H18ClN7O2
Molecular Weight483.92 g/mol
Exact Mass483.12
IUPAC Name6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3cccc(C#N)c3)n3cnnc3c2c1
InChIInChI=1S/C25H18ClN7O2/c1-13-8-17(14(2)29-19-6-7-20(26)30-22(19)25(34)35)21-18(9-13)24-32-28-12-33(24)23(31-21)16-5-3-4-15(10-16)11-27/h3-10,12,14,29H,1-2H3,(H,34,35)
InChIKeyIOQYSCPTYUFXMQ-UHFFFAOYSA-N
XLogP5.04
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic 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 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid (CID 170344393) is 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3cccc(C#N)c3)n3cnnc3c2c1.
What is the InChIKey of 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid?
The InChIKey is IOQYSCPTYUFXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN7O2/c1-13-8-17(14(2)29-19-6-7-20(26)30-22(19)25(34)35)21-18(9-13)24-32-28-12-33(24)23(31-21)16-5-3-4-15(10-16)11-27/h3-10,12,14,29H,1-2H3,(H,34,35).
What are the key properties of 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid?
6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 483.92 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[5-(3-cyanophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170344393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).