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Pharmaceutical impurity

6-(3,5-Dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

6-(3,5-Dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine is listed in the pharmaceutical impurity collection under CAS 192705-78-5. Its represented structure has formula C15H15N5O2 and a calculated molecular weight of 297.32 g/mol.

2D chemical structure

O O N N H 2 N N H 2 N

Chemical identity

Catalog name
6-(3,5-Dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
Common name
Not available
Chemical name
6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
CAS
192705-78-5
SMILES
COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2N)c1
InChI
InChI=1S/C15H15N5O2/c1-21-10-3-8(4-11(6-10)22-2)12-5-9-7-18-15(17)20-14(9)19-13(12)16/h3-7H,1-2H3,(H4,16,17,18,19,20)
InChIKey
LOIKOLAEHONJTE-UHFFFAOYSA-N

Record ID: Ae6b897061643

Computed properties

C15H15N5O2 Molecular formula
297.318 g/molMolecular weight
297.1226 DaMonoisotopic exact mass
109.17 ŲTopological polar surface area
1.8734 Calculated LogP (Wildman–Crippen)
84.6978 cm³/molMolar refractivity (Wildman–Crippen)
7 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 H N O 0 4 8 12 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 weight297.31843.30
Calculated LogP (Wildman–Crippen)1.873440.14
Topological polar surface area109.1776.99
Hydrogen-bond acceptors783.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H15N5O2dimensionless
Molecular weight297.318g/mol
Monoisotopic exact mass297.1226Da
Topological polar surface area109.17Ų
Calculated LogP (Wildman–Crippen)1.8734dimensionless
Molar refractivity (Wildman–Crippen)84.6978cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors2count
Rotatable bonds (strict)3count
Heavy atoms22count
Heteroatoms7count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area126.4659Ų
Valence electrons112count
Radical electrons0count
Bertz complexity828.4507index
Balaban J2.2077index

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 6-(3,5-Dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

Qualification and safety assessment of 6-(3,5-Dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

Explore toxicological qualification of 6-(3,5-Dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine and ICH M7 mutagenic impurity assessment of 6-(3,5-Dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 6-(3,5-Dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine and acceptable intake and limit justification for 6-(3,5-Dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine. 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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