6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid

C22H22ClN5O3 — CID 135385959

IUPAC6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCCC(C)(C)Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
InChIInChI=1S/C22H22ClN5O3/c1-5-22(2,3)27-16-10-19(29)28(4)18-7-6-12(8-13(16)18)25-15-9-17(21(30)31)26-20(23)14(15)11-24/h6-10,27H,5H2,1-4H3,(H,25,26)(H,30,31)
InChIKeyGUJMCHOEBTZDEH-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.50
Rot. Bonds6

About 6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid

6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (PubChem CID 135385959) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
PubChem CID135385959
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCCC(C)(C)Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
InChIInChI=1S/C22H22ClN5O3/c1-5-22(2,3)27-16-10-19(29)28(4)18-7-6-12(8-13(16)18)25-15-9-17(21(30)31)26-20(23)14(15)11-24/h6-10,27H,5H2,1-4H3,(H,25,26)(H,30,31)
InChIKeyGUJMCHOEBTZDEH-UHFFFAOYSA-N
XLogP4.50
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (CID 135385959) is 6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is CCC(C)(C)Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12.
What is the InChIKey of 6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is GUJMCHOEBTZDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-5-22(2,3)27-16-10-19(29)28(4)18-7-6-12(8-13(16)18)25-15-9-17(21(30)31)26-20(23)14(15)11-24/h6-10,27H,5H2,1-4H3,(H,25,26)(H,30,31).
What are the key properties of 6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 439.90 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-4-[[1-methyl-4-(2-methylbutan-2-ylamino)-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135385959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).