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

C22H22ClN5O4 — CID 135385846

IUPAC6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCOCC(C)(C)Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
InChIInChI=1S/C22H22ClN5O4/c1-22(2,11-32-4)27-16-9-19(29)28(3)18-6-5-12(7-13(16)18)25-15-8-17(21(30)31)26-20(23)14(15)10-24/h5-9,27H,11H2,1-4H3,(H,25,26)(H,30,31)
InChIKeyLWWRZVWAIWREFB-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.74
Rot. Bonds7

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

6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (PubChem CID 135385846) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
PubChem CID135385846
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCOCC(C)(C)Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
InChIInChI=1S/C22H22ClN5O4/c1-22(2,11-32-4)27-16-9-19(29)28(3)18-6-5-12(7-13(16)18)25-15-8-17(21(30)31)26-20(23)14(15)10-24/h5-9,27H,11H2,1-4H3,(H,25,26)(H,30,31)
InChIKeyLWWRZVWAIWREFB-UHFFFAOYSA-N
XLogP3.74
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (CID 135385846) is 6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is COCC(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-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is LWWRZVWAIWREFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-22(2,11-32-4)27-16-9-19(29)28(3)18-6-5-12(7-13(16)18)25-15-8-17(21(30)31)26-20(23)14(15)10-24/h5-9,27H,11H2,1-4H3,(H,25,26)(H,30,31).
What are the key properties of 6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 455.90 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-4-[[4-[(1-methoxy-2-methylpropan-2-yl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135385846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).