(3S)-3-(5-Fluoro-4-pyrimidinyl)-2,3-dihydro-3-methyl-6-(1H-pyrazol-4-yl)-1H-isoindol-1-one
Basic information
- CAS
1627696-52-9- Standard SMILES
C[C@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21- InChIKey
KNLVLWZENYQYRT-INIZCTEOSA-N- Molecular formula
- C16H12FN5O
- Average molar mass
- 309.3 g/mol
- Monoisotopic mass
- 309.10258819
Names & identifiers
- Preferred name
- (3S)-3-(5-Fluoro-4-pyrimidinyl)-2,3-dihydro-3-methyl-6-(1H-pyrazol-4-yl)-1H-isoindol-1-one
- IUPAC
- (3S)-3-(5-fluoropyrimidin-4-yl)-3-methyl-6-(1H-pyrazol-4-yl)-2H-isoindol-1-one
- English name
- 1H-Isoindol-1-one, 3-(5-fluoro-4-pyrimidinyl)-2,3-dihydro-3-methyl-6-(1H-pyrazol-4-yl)-, (3S)-
- Molecular formula
- C16H12FN5O
- Molecular weight
- 309.3
Names & synonyms
1627696-52-9LY3143921(S)-LY3177833(3S)-3-(5-Fluoro-4-pyrimidinyl)-2,3-dihydro-3-methyl-6-(1H-pyrazol-4-yl)-1H-isoindol-1-one4WQ9JW2B4Vorb1689282SCHEMBL16036630DTXSID201122079DA-55110HY-143430CS-0437112T60747
Show more names
(3S)-3-(5-FLUOROPYRIMIDIN-4-YL)-3-METHYL-6-(1H-PYRAZOL-4-YL)-2H-ISOINDOL-1-ONE(3S)-3-(5-Fluoropyrimidin-4-yl)-3-methyl-6-(1H-pyrazol-4-yl)-2,3-dihydro-1H-isoindol-1-one1H-Isoindol-1-one, 3-(5-fluoro-4-pyrimidinyl)-2,3-dihydro-3-methyl-6-(1H-pyrazol-4-yl)-, (3S)-
Database identifiers
- CAS
1627696-52-9- PubChem CID
- 90409488
- DTXSID
DTXSID201122079- UNII
- 4WQ9JW2B4V
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 477
Physicochemical properties
- Boiling point
- 660.7 · 660.7±55.0 °C(Predicted)
- Density
- 1.398 · 1.398±0.06 g/cm3(Predicted)
- pka
- 11.67 · 11.67±0.40(Predicted)
Chemistry & industry
Applications
Uses(S)-LY3177833 ((S)-Example 2) is an orally active CDC7 kinase inhibitor. (S)-LY3177833 shows broad in vitro anticancer activity[1].
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Compound notes
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