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Pharmaceutical impurity

Pramipexole Related Impurity BI-II786BS

Pramipexole Related Impurity BI-II786BS is listed in the pharmaceutical impurity collection under CAS 1244656-98-1. Its represented structure has formula C20H32N6S2 and a calculated molecular weight of 420.65 g/mol.

2D chemical structure

H N N N H S N H 2 N H N S ( S ) ( R ) ( S )

Chemical identity

Catalog name
Pramipexole Related Impurity BI-II786BS
Common name
Pramipexole Related Impurity BI-II786BS
Chemical name
(6S,7R)-6-N-propyl-7-N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine
CAS
1244656-98-1
SMILES
CCCN[C@H]1CCc2nc(N[C@H]3c4sc(N)nc4CC[C@@H]3NCCC)sc2C1
InChI
InChI=1S/C20H32N6S2/c1-3-9-22-12-5-6-13-16(11-12)27-20(25-13)26-17-14(23-10-4-2)7-8-15-18(17)28-19(21)24-15/h12,14,17,22-23H,3-11H2,1-2H3,(H2,21,24)(H,25,26)/t12-,14-,17+/m0/s1
InChIKey
SNJGCKPELLDJTC-RVSPLBMKSA-N
Associated API
Pramipexole Related

Record ID: Ac8bb496f8726

Computed properties

C20H32N6S2 Molecular formula
420.652 g/molMolecular weight
420.213 DaMonoisotopic exact mass
87.89 ŲTopological polar surface area
3.5063 Calculated LogP (Wildman–Crippen)
119.5135 cm³/molMolar refractivity (Wildman–Crippen)
8 countHydrogen-bond acceptors
4 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 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N S 0 8 16 24 32 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 weight420.65273.85
Calculated LogP (Wildman–Crippen)3.506370.85
Topological polar surface area87.8964.00
Hydrogen-bond acceptors887.87
Hydrogen-bond donors489.70
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H32N6S2dimensionless
Molecular weight420.652g/mol
Monoisotopic exact mass420.213Da
Topological polar surface area87.89Ų
Calculated LogP (Wildman–Crippen)3.5063dimensionless
Molar refractivity (Wildman–Crippen)119.5135cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors4count
Rotatable bonds (strict)8count
Heavy atoms28count
Heteroatoms8count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.7fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area175.2955Ų
Valence electrons154count
Radical electrons0count
Bertz complexity785.7531index
Balaban J1.5099index

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 Pramipexole Related Impurity BI-II786BS

Qualification and safety assessment of Pramipexole Related Impurity BI-II786BS

Explore toxicological qualification of Pramipexole Related Impurity BI-II786BS and ICH M7 mutagenic impurity assessment of Pramipexole Related Impurity BI-II786BS for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Pramipexole Related Impurity BI-II786BS and acceptable intake and limit justification for Pramipexole Related Impurity BI-II786BS. The relevant approach depends on the available evidence, exposure and duration of use.

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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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