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

C21H21ClN6O3 — CID 135386735

IUPAC(2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-hydroxyethyl)propanamide
SMILESC[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C(=O)NCCO
InChIInChI=1S/C21H21ClN6O3/c1-12(21(31)25-7-8-29)26-17-10-19(30)28(2)18-4-3-13(9-14(17)18)27-16-5-6-24-20(22)15(16)11-23/h3-6,9-10,12,26,29H,7-8H2,1-2H3,(H,24,27)(H,25,31)/t12-/m1/s1
InChIKeyGOZYWZBQJIJLQF-GFCCVEGCSA-N
MW440.89 g/mol
LogP2.11
Rot. Bonds7

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

(2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-hydroxyethyl)propanamide (PubChem CID 135386735) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 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-hydroxyethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-hydroxyethyl)propanamide
PubChem CID135386735
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name(2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-hydroxyethyl)propanamide
SMILESC[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C(=O)NCCO
InChIInChI=1S/C21H21ClN6O3/c1-12(21(31)25-7-8-29)26-17-10-19(30)28(2)18-4-3-13(9-14(17)18)27-16-5-6-24-20(22)15(16)11-23/h3-6,9-10,12,26,29H,7-8H2,1-2H3,(H,24,27)(H,25,31)/t12-/m1/s1
InChIKeyGOZYWZBQJIJLQF-GFCCVEGCSA-N
XLogP2.11
TPSA132.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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
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
2-chloro-4-[[(2S,4S)-2,4,7-trimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146172017

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-hydroxyethyl)propanamide?
The IUPAC name of (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-hydroxyethyl)propanamide (CID 135386735) is (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-hydroxyethyl)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-hydroxyethyl)propanamide?
The canonical SMILES for (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-hydroxyethyl)propanamide is C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C(=O)NCCO.
What is the InChIKey of (2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-hydroxyethyl)propanamide?
The InChIKey is GOZYWZBQJIJLQF-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-12(21(31)25-7-8-29)26-17-10-19(30)28(2)18-4-3-13(9-14(17)18)27-16-5-6-24-20(22)15(16)11-23/h3-6,9-10,12,26,29H,7-8H2,1-2H3,(H,24,27)(H,25,31)/t12-/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-hydroxyethyl)propanamide?
(2R)-2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-(2-hydroxyethyl)propanamide has a molecular weight of 440.89 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 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-hydroxyethyl)propanamide is sourced from PubChem (CID 135386735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).