ChemFOnt: Showing chemical card for Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester (CFc000229756)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:44 UTC

Chemfont ID

CFc000229756

Molecule Identification

Common Name

Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester

Definition

Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester, also known as canertinib dihydrochloride, belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Based on a literature review very few articles have been published on Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Carbamate, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester	Generator
Canertinib dihydrochloride	HMDB

Chemical Formula

C₁₇H₁₉N₅O₂

Average Molecular Weight

325.372

Monoisotopic Molecular Weight

325.153874872

IUPAC Name

ethyl N-[5-amino-3-(4-methylphenyl)-1H,2H-pyrido[3,4-b]pyrazin-7-yl]carbamate

Traditional Name

ethyl N-[5-amino-3-(4-methylphenyl)-1H,2H-pyrido[3,4-b]pyrazin-7-yl]carbamate

CAS Registry Number

Not Available

SMILES

CCOC(=O)NC1=NC(N)=C2N=C(CNC2=C1)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C17H19N5O2/c1-3-24-17(23)22-14-8-12-15(16(18)21-14)20-13(9-19-12)11-6-4-10(2)5-7-11/h4-8,19H,3,9H2,1-2H3,(H3,18,21,22,23)

InChI Key

LOSVFNDAEKTRMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Aminopyridines and derivatives

Direct Parent

Aminopyridines and derivatives

Alternative Parents

Substituents

Aminopyridine
Secondary aliphatic/aromatic amine
Toluene
Monocyclic benzene moiety
Benzenoid
Imidolactam
Carbamic acid ester
Heteroaromatic compound
Ketimine
Carbonic acid derivative
Azacycle
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Imine
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2.74	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.29 m³·mol⁻¹	ChemAxon
Polarizability	36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250222

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

90955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100669

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester (CFc000229756)

MOL for CFc000229756 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

3D MOL for CFc000229756 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

3D SDF for CFc000229756 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

3D-SDF for CFc000229756 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

PDB for CFc000229756 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

3D PDB for CFc000229756 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

SMILES for CFc000229756 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

INCHI for CFc000229756 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

Structure for CFc000229756 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

3D Structure for CFc000229756 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)