Pharmaceutical impurity

Neratinib Impurity 5

Neratinib Impurity 5 is listed in the pharmaceutical impurity collection under CAS 214476-09-2. Its represented structure has formula C12H8ClN3O3 and a calculated molecular weight of 277.67 g/mol.

2D chemical structure

Chemical identity

Catalog name: Neratinib Impurity 5
Common name: Neratinib Impurity 5
Chemical name: 4-chloro-7-ethoxy-6-nitroquinoline-3-carbonitrile
CAS: 214476-09-2
SMILES: CCOc1cc2ncc(C#N)c(Cl)c2cc1[N+](=O)[O-]
InChI: InChI=1S/C12H8ClN3O3/c1-2-19-11-4-9-8(3-10(11)16(17)18)12(13)7(5-14)6-15-9/h3-4,6H,2H2,1H3
InChIKey: PTCUBEZCMHJCMK-UHFFFAOYSA-N
Associated API: Neratinib

Record ID: A79c83630b1ad

Computed properties

C12H8ClN3O3 Molecular formula

277.667 g/molMolecular weight

277.0254 DaMonoisotopic exact mass

89.05 Å²Topological polar surface area

3.0668 Calculated LogP (Wildman–Crippen)

69.2914 cm³/molMolar refractivity (Wildman–Crippen)

5 countHydrogen-bond acceptors

0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference

Descriptor	Value	Percentile
Molecular weight	277.667	37.51
Calculated LogP (Wildman–Crippen)	3.0668	63.13
Topological polar surface area	89.05	64.70
Hydrogen-bond acceptors	5	65.12
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C12H8ClN3O3	dimensionless
Molecular weight	277.667	g/mol
Monoisotopic exact mass	277.0254	Da
Topological polar surface area	89.05	Å²
Calculated LogP (Wildman–Crippen)	3.0668	dimensionless
Molar refractivity (Wildman–Crippen)	69.2914	cm³/mol
Hydrogen-bond acceptors	5	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	3	count
Heavy atoms	19	count
Heteroatoms	7	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1667	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	112.8899	Å²
Valence electrons	96	count
Radical electrons	0	count
Bertz complexity	709.4123	index
Balaban J	2.7818	index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Neratinib Impurity 5

Qualification and safety assessment of Neratinib Impurity 5

Explore toxicological qualification of Neratinib Impurity 5 and ICH M7 mutagenic impurity assessment of Neratinib Impurity 5 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Neratinib Impurity 5 and acceptable intake and limit justification for Neratinib Impurity 5. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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