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Pharmaceutical impurity

Palbociclib-D8

Palbociclib-D8 is listed in the pharmaceutical impurity collection under CAS 1628752-83-9. Its represented structure has formula C24H29N7O2 and a calculated molecular weight of 455.59 g/mol.

2D chemical structure

2 H 2 H H N 2 H 2 H 2 H 2 H N N H N O O N N N 2 H 2 H

Chemical identity

Catalog name
Palbociclib-D8
Common name
Palbociclib-D8
Chemical name
6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
CAS
1628752-83-9
SMILES
[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)C1([2H])[2H]
InChI
InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)/i9D2,10D2,11D2,12D2
InChIKey
AHJRHEGDXFFMBM-PMCMNDOISA-N

Record ID: A520a981395cf

Computed properties

C24H29N7O2 Molecular formula
455.5918 g/molMolecular weight
455.2885 DaMonoisotopic exact mass
105.04 ŲTopological polar surface area
2.9658 Calculated LogP (Wildman–Crippen)
128.6469 cm³/molMolar refractivity (Wildman–Crippen)
8 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. The structure contains 8 isotopically specified atoms.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 8 16 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 weight455.591879.72
Calculated LogP (Wildman–Crippen)2.965861.16
Topological polar surface area105.0474.96
Hydrogen-bond acceptors887.87
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H29N7O2dimensionless
Molecular weight455.5918g/mol
Monoisotopic exact mass455.2885Da
Topological polar surface area105.04Ų
Calculated LogP (Wildman–Crippen)2.9658dimensionless
Molar refractivity (Wildman–Crippen)128.6469cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms33count
Heteroatoms9count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles3count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.4583fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms8count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area203.0487Ų
Valence electrons172count
Radical electrons0count
Bertz complexity1,561.6037index
Balaban J1.5224index

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 Palbociclib-D8

Qualification and safety assessment of Palbociclib-D8

Explore toxicological qualification of Palbociclib-D8 and ICH M7 mutagenic impurity assessment of Palbociclib-D8 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Palbociclib-D8 and acceptable intake and limit justification for Palbociclib-D8. 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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