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Pharmaceutical impurity

Imatinib Impurity 18

Imatinib Impurity 18 is listed in the pharmaceutical impurity collection under CAS 404844-11-7. Its represented structure has formula C24H20ClN5O and a calculated molecular weight of 429.91 g/mol.

2D chemical structure

N H O C l H N N N N

Chemical identity

Catalog name
Imatinib Impurity 18
Common name
Imatinib Impurity 18
Chemical name
4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CAS
404844-11-7
SMILES
Cc1ccc(NC(=O)c2ccc(CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChI
InChI=1S/C24H20ClN5O/c1-16-4-9-20(28-23(31)18-7-5-17(14-25)6-8-18)13-22(16)30-24-27-12-10-21(29-24)19-3-2-11-26-15-19/h2-13,15H,14H2,1H3,(H,28,31)(H,27,29,30)
InChIKey
WUGWDFMSJPJUEZ-UHFFFAOYSA-N
Associated API
Imatinib

Record ID: Aae5a5a3dfe20

Computed properties

C24H20ClN5O Molecular formula
429.911 g/molMolecular weight
429.1356 DaMonoisotopic exact mass
79.8 ŲTopological polar surface area
5.5817 Calculated LogP (Wildman–Crippen)
123.6769 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
2 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

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 6 12 18 24 Number of atoms

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
DescriptorValuePercentile
Molecular weight429.91175.44
Calculated LogP (Wildman–Crippen)5.581793.00
Topological polar surface area79.857.74
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H20ClN5Odimensionless
Molecular weight429.911g/mol
Monoisotopic exact mass429.1356Da
Topological polar surface area79.8Ų
Calculated LogP (Wildman–Crippen)5.5817dimensionless
Molar refractivity (Wildman–Crippen)123.6769cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)6count
Heavy atoms31count
Heteroatoms7count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0833fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area184.921Ų
Valence electrons154count
Radical electrons0count
Bertz complexity1,196.2644index
Balaban J1.5215index

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 Imatinib Impurity 18

Qualification and safety assessment of Imatinib Impurity 18

Explore toxicological qualification of Imatinib Impurity 18 and ICH M7 mutagenic impurity assessment of Imatinib Impurity 18 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Imatinib Impurity 18 and acceptable intake and limit justification for Imatinib Impurity 18. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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.

Discuss an assessment for Imatinib Impurity 18

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