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Database / Pharmaceutical impurity

Pharmaceutical impurity

Dipyridamole Imp. C (EP): 2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol

Dipyridamole Imp. C (EP): 2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol is listed in the pharmaceutical impurity collection under CAS 54093-92-4. Its represented structure has formula C20H30ClN7O2 and a calculated molecular weight of 435.96 g/mol.

2D chemical structure

H O N O H N N N C l N N N

Chemical identity

Catalog name
Dipyridamole Imp. C (EP): 2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol
Common name
Dipyridamole Imp. C (EP)
Chemical name
2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol
CAS
54093-92-4
SMILES
OCCN(CCO)c1nc(N2CCCCC2)c2nc(Cl)nc(N3CCCCC3)c2n1
InChI
InChI=1S/C20H30ClN7O2/c21-19-22-15-16(17(24-19)26-7-3-1-4-8-26)23-20(28(11-13-29)12-14-30)25-18(15)27-9-5-2-6-10-27/h29-30H,1-14H2
InChIKey
CWZFYGCEBHRUNO-UHFFFAOYSA-N
Associated API
Dipyridamole

Record ID: A57cd921b346b

Computed properties

C20H30ClN7O2 Molecular formula
435.96 g/molMolecular weight
435.215 DaMonoisotopic exact mass
101.74 ŲTopological polar surface area
1.8448 Calculated LogP (Wildman–Crippen)
118.6506 cm³/molMolar refractivity (Wildman–Crippen)
9 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl 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 weight435.9676.56
Calculated LogP (Wildman–Crippen)1.844839.55
Topological polar surface area101.7473.37
Hydrogen-bond acceptors991.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H30ClN7O2dimensionless
Molecular weight435.96g/mol
Monoisotopic exact mass435.215Da
Topological polar surface area101.74Ų
Calculated LogP (Wildman–Crippen)1.8448dimensionless
Molar refractivity (Wildman–Crippen)118.6506cm³/mol
Hydrogen-bond acceptors9count
Hydrogen-bond donors2count
Rotatable bonds (strict)7count
Heavy atoms30count
Heteroatoms10count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles2count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.7fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area181.2604Ų
Valence electrons164count
Radical electrons0count
Bertz complexity850.6541index
Balaban J1.8823index

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 Dipyridamole Imp. C (EP): 2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol

Qualification and safety assessment of Dipyridamole Imp. C (EP): 2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol

Explore toxicological qualification of Dipyridamole Imp. C (EP): 2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol and ICH M7 mutagenic impurity assessment of Dipyridamole Imp. C (EP): 2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Dipyridamole Imp. C (EP): 2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol and acceptable intake and limit justification for Dipyridamole Imp. C (EP): 2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol. 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 Dipyridamole Imp. C (EP): 2,2'-[[6-Chloro-4,8-di(piperidin-1- yl)pyrimido[5,4-d]pyrimidin-2-yl]nitrilo]diethanol

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