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

C20H19ClN6O2 — CID 169154824

IUPAC6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid
SMILESCCc1nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(C)cc2c2nncn12
InChIInChI=1S/C20H19ClN6O2/c1-4-16-25-17-12(7-10(2)8-13(17)19-26-22-9-27(16)19)11(3)23-14-5-6-15(21)24-18(14)20(28)29/h5-9,11,23H,4H2,1-3H3,(H,28,29)/t11-/m1/s1
InChIKeyLVORNRJDCBUQRR-LLVKDONJSA-N
MW410.87 g/mol
LogP4.07
Rot. Bonds5

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

6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 169154824) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid
PubChem CID169154824
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid
SMILESCCc1nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(C)cc2c2nncn12
InChIInChI=1S/C20H19ClN6O2/c1-4-16-25-17-12(7-10(2)8-13(17)19-26-22-9-27(16)19)11(3)23-14-5-6-15(21)24-18(14)20(28)29/h5-9,11,23H,4H2,1-3H3,(H,28,29)/t11-/m1/s1
InChIKeyLVORNRJDCBUQRR-LLVKDONJSA-N
XLogP4.07
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]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-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid (CID 169154824) is 6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid is CCc1nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(C)cc2c2nncn12.
What is the InChIKey of 6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is LVORNRJDCBUQRR-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-4-16-25-17-12(7-10(2)8-13(17)19-26-22-9-27(16)19)11(3)23-14-5-6-15(21)24-18(14)20(28)29/h5-9,11,23H,4H2,1-3H3,(H,28,29)/t11-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 410.87 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-(5-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 169154824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).