6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid

C22H17ClN4O4 — CID 166111776

IUPAC6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3cnccn3)cc(=O)c2c1
InChIInChI=1S/C22H17ClN4O4/c1-11-7-13(12(2)26-15-3-4-19(23)27-20(15)22(29)30)21-14(8-11)17(28)9-18(31-21)16-10-24-5-6-25-16/h3-10,12,26H,1-2H3,(H,29,30)
InChIKeyZJRLBNVJERDWQU-UHFFFAOYSA-N
MW436.86 g/mol
LogP4.48
Rot. Bonds5

About 6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid

6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid (PubChem CID 166111776) has the molecular formula C22H17ClN4O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is 6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
PubChem CID166111776
Molecular FormulaC22H17ClN4O4
Molecular Weight436.86 g/mol
Exact Mass436.09
IUPAC Name6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3cnccn3)cc(=O)c2c1
InChIInChI=1S/C22H17ClN4O4/c1-11-7-13(12(2)26-15-3-4-19(23)27-20(15)22(29)30)21-14(8-11)17(28)9-18(31-21)16-10-24-5-6-25-16/h3-10,12,26H,1-2H3,(H,29,30)
InChIKeyZJRLBNVJERDWQU-UHFFFAOYSA-N
XLogP4.48
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[[(1R)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 166111289
6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174163918
6-chloro-3-[1-[6-methyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147261
6-chloro-3-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 156876197
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876285
6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167418
6-chloro-3-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876534
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167403
6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174163963
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 170339352
6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331
2-[1-(2-furo[2,3-c]pyridin-2-yl-6-methyl-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 166146519

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid (CID 166111776) is 6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3cnccn3)cc(=O)c2c1.
What is the InChIKey of 6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid?
The InChIKey is ZJRLBNVJERDWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c1-11-7-13(12(2)26-15-3-4-19(23)27-20(15)22(29)30)21-14(8-11)17(28)9-18(31-21)16-10-24-5-6-25-16/h3-10,12,26H,1-2H3,(H,29,30).
What are the key properties of 6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid?
6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid has a molecular weight of 436.86 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166111776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).