2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide

C21H19ClN6O2 — CID 166626121

IUPAC2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide
SMILESCNC(=O)C(Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1
InChIInChI=1S/C21H19ClN6O2/c1-24-21(30)19(11-2-3-11)28-17-9-18(29)27-15-5-4-12(8-13(15)17)26-16-6-7-25-20(22)14(16)10-23/h4-9,11,19H,2-3H2,1H3,(H,24,30)(H,25,26)(H2,27,28,29)
InChIKeyXXWICABUSJTLMQ-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.13
Rot. Bonds6

About 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide

2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide (PubChem CID 166626121) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide.

Molecular Properties

Compound Name2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide
PubChem CID166626121
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide
SMILESCNC(=O)C(Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1
InChIInChI=1S/C21H19ClN6O2/c1-24-21(30)19(11-2-3-11)28-17-9-18(29)27-15-5-4-12(8-13(15)17)26-16-6-7-25-20(22)14(16)10-23/h4-9,11,19H,2-3H2,1H3,(H,24,30)(H,25,26)(H2,27,28,29)
InChIKeyXXWICABUSJTLMQ-UHFFFAOYSA-N
XLogP3.13
TPSA122.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide with MolForge

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Launch Full Analysis

Related Compounds

(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-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 3l
CID 135386472
2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-methylpropanamide
CID 135386797
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
2-Chloro-4-[(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 146171934
2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide
CID 156564864
2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 162368329
2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 162368331
2-Chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile
CID 162368333

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide?
The IUPAC name of 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide (CID 166626121) is 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide.
What is the SMILES notation for 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide?
The canonical SMILES for 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide is CNC(=O)C(Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1.
What is the InChIKey of 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide?
The InChIKey is XXWICABUSJTLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-24-21(30)19(11-2-3-11)28-17-9-18(29)27-15-5-4-12(8-13(15)17)26-16-6-7-25-20(22)14(16)10-23/h4-9,11,19H,2-3H2,1H3,(H,24,30)(H,25,26)(H2,27,28,29).
What are the key properties of 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide?
2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide has a molecular weight of 422.88 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide is sourced from PubChem (CID 166626121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).