6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid

C20H18ClN5O3 — CID 166631398

IUPAC6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCCCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
InChIInChI=1S/C20H18ClN5O3/c1-3-6-23-14-9-18(27)26(2)17-5-4-11(7-12(14)17)24-15-8-16(20(28)29)25-19(21)13(15)10-22/h4-5,7-9,23H,3,6H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyVOCBDLTYNJFADK-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.72
Rot. Bonds6

About 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid

6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid (PubChem CID 166631398) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid
PubChem CID166631398
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCCCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
InChIInChI=1S/C20H18ClN5O3/c1-3-6-23-14-9-18(27)26(2)17-5-4-11(7-12(14)17)24-15-8-16(20(28)29)25-19(21)13(15)10-22/h4-5,7-9,23H,3,6H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyVOCBDLTYNJFADK-UHFFFAOYSA-N
XLogP3.72
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.72
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-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid (CID 166631398) is 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid is CCCNc1cc(=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-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is VOCBDLTYNJFADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-3-6-23-14-9-18(27)26(2)17-5-4-11(7-12(14)17)24-15-8-16(20(28)29)25-19(21)13(15)10-22/h4-5,7-9,23H,3,6H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 411.85 g/mol, XLogP of 3.72, 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-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166631398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).