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Pharmaceutical impurity

(3S,5R,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(3S,5R,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is listed in the pharmaceutical impurity collection under CAS 1242184-42-4. Its represented structure has formula C22H28FN3O6S and a calculated molecular weight of 481.55 g/mol.

2D chemical structure

N N S O O N F O H O H O H O ( R ) ( S ) ( E )

Chemical identity

Catalog name
(3S,5R,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
Common name
Not available
Chemical name
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CAS
1242184-42-4
SMILES
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)O
InChI
InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m0/s1
InChIKey
BPRHUIZQVSMCRT-RJCHQFKYSA-N
Associated API
Rosuvastatin Calcium

Record ID: A8b489e21da1b

Computed properties

C22H28FN3O6S Molecular formula
481.546 g/molMolecular weight
481.1683 DaMonoisotopic exact mass
140.92 ŲTopological polar surface area
2.4017 Calculated LogP (Wildman–Crippen)
122.6792 cm³/molMolar refractivity (Wildman–Crippen)
7 countHydrogen-bond acceptors
3 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 F H N O S 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 weight481.54683.17
Calculated LogP (Wildman–Crippen)2.401750.29
Topological polar surface area140.9287.37
Hydrogen-bond acceptors783.12
Hydrogen-bond donors381.39
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H28FN3O6Sdimensionless
Molecular weight481.546g/mol
Monoisotopic exact mass481.1683Da
Topological polar surface area140.92Ų
Calculated LogP (Wildman–Crippen)2.4017dimensionless
Molar refractivity (Wildman–Crippen)122.6792cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors3count
Rotatable bonds (strict)10count
Heavy atoms33count
Heteroatoms11count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4091fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area191.8479Ų
Valence electrons180count
Radical electrons0count
Bertz complexity1,119.6962index
Balaban J2.6114index

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 (3S,5R,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

Qualification and safety assessment of (3S,5R,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

Explore toxicological qualification of (3S,5R,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid and ICH M7 mutagenic impurity assessment of (3S,5R,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for (3S,5R,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid and acceptable intake and limit justification for (3S,5R,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid. 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 (3S,5R,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

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