2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile

C21H17ClN6O2 — CID 135387020

IUPAC2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncco1
InChIInChI=1S/C21H17ClN6O2/c1-12(21-25-7-8-30-21)26-17-10-19(29)28(2)18-4-3-13(9-14(17)18)27-16-5-6-24-20(22)15(16)11-23/h3-10,12,26H,1-2H3,(H,24,27)
InChIKeyKHUZWZBJQFESGS-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.36
Rot. Bonds5

About 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 135387020) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
PubChem CID135387020
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncco1
InChIInChI=1S/C21H17ClN6O2/c1-12(21-25-7-8-30-21)26-17-10-19(29)28(2)18-4-3-13(9-14(17)18)27-16-5-6-24-20(22)15(16)11-23/h3-10,12,26H,1-2H3,(H,24,27)
InChIKeyKHUZWZBJQFESGS-UHFFFAOYSA-N
XLogP4.36
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile with MolForge

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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
(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-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide
CID 156564864
US11161839, Example 1g
CID 135385568
US11161839, Example 3e
CID 135385600
US11161839, Example 11g
CID 135386554
US11161839, Example 3d
CID 135386564
US11161839, Example 3b
CID 135386735
US11161839, Example 1o
CID 135386792
US11161839, Example 3k
CID 142478379

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile (CID 135387020) is 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile is CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncco1.
What is the InChIKey of 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
The InChIKey is KHUZWZBJQFESGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c1-12(21-25-7-8-30-21)26-17-10-19(29)28(2)18-4-3-13(9-14(17)18)27-16-5-6-24-20(22)15(16)11-23/h3-10,12,26H,1-2H3,(H,24,27).
What are the key properties of 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 420.86 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-methyl-4-[1-(1,3-oxazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135387020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).