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

C22H23ClN6O3 — CID 135385600

IUPAC(2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIInChI=1S/C22H23ClN6O3/c1-13(22(31)26-8-9-32-3)27-18-11-20(30)29(2)19-5-4-14(10-15(18)19)28-17-6-7-25-21(23)16(17)12-24/h4-7,10-11,13,27H,8-9H2,1-3H3,(H,25,28)(H,26,31)/t13-/m1/s1
InChIKeyHOIRYVQAFGTJBV-CYBMUJFWSA-N
MW454.92 g/mol
LogP2.77
Rot. Bonds8

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

(2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide (PubChem CID 135385600) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide
PubChem CID135385600
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name(2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIInChI=1S/C22H23ClN6O3/c1-13(22(31)26-8-9-32-3)27-18-11-20(30)29(2)19-5-4-14(10-15(18)19)28-17-6-7-25-21(23)16(17)12-24/h4-7,10-11,13,27H,8-9H2,1-3H3,(H,25,28)(H,26,31)/t13-/m1/s1
InChIKeyHOIRYVQAFGTJBV-CYBMUJFWSA-N
XLogP2.77
TPSA121.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-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
Bcl6-IN-9
CID 146172127
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
US11161839, Example 1p
CID 135387020
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
US20230287003, Example 1c
CID 146172016

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide (CID 135385600) is (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@@H](C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12.
What is the InChIKey of (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide?
The InChIKey is HOIRYVQAFGTJBV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-13(22(31)26-8-9-32-3)27-18-11-20(30)29(2)19-5-4-14(10-15(18)19)28-17-6-7-25-21(23)16(17)12-24/h4-7,10-11,13,27H,8-9H2,1-3H3,(H,25,28)(H,26,31)/t13-/m1/s1.
What are the key properties of (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide?
(2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide has a molecular weight of 454.92 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 135385600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).