2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide

C21H21ClN6O2 — CID 142478379

IUPAC2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIInChI=1S/C21H21ClN6O2/c1-4-24-21(30)12(2)26-17-10-19(29)28(3)18-6-5-13(9-14(17)18)27-16-7-8-25-20(22)15(16)11-23/h5-10,12,26H,4H2,1-3H3,(H,24,30)(H,25,27)
InChIKeySMPBOKOUEFIMJT-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.14
Rot. Bonds6

About 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide

2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide (PubChem CID 142478379) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide
PubChem CID142478379
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIInChI=1S/C21H21ClN6O2/c1-4-24-21(30)12(2)26-17-10-19(29)28(3)18-6-5-13(9-14(17)18)27-16-7-8-25-20(22)15(16)11-23/h5-10,12,26H,4H2,1-3H3,(H,24,30)(H,25,27)
InChIKeySMPBOKOUEFIMJT-UHFFFAOYSA-N
XLogP3.14
TPSA111.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide with MolForge

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Related Compounds

2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 135385752
(2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide
CID 142478375
2-chloro-4-[[(2S)-2,7-dimethyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146171902
2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146171979
2-chloro-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146188987
(2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide
CID 162368332
US11161839, Example 1a
CID 135385641
US11161839, Example 3l
CID 135386472
2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-methylpropanamide
CID 135386797
US11161839, Example 1p
CID 135387020
US11161839, Example 10f
CID 142478222
2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146171933

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide (CID 142478379) is 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide is CCNC(=O)C(C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12.
What is the InChIKey of 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide?
The InChIKey is SMPBOKOUEFIMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-4-24-21(30)12(2)26-17-10-19(29)28(3)18-6-5-13(9-14(17)18)27-16-7-8-25-20(22)15(16)11-23/h5-10,12,26H,4H2,1-3H3,(H,24,30)(H,25,27).
What are the key properties of 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide?
2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide has a molecular weight of 424.89 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-ethylpropanamide is sourced from PubChem (CID 142478379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).