R547   Click here for help

GtoPdb Ligand ID: 5707

Synonyms: R-547 | Ro 4584820
PDB Ligand
Compound class: Synthetic organic
Comment: R547 is an inhibitor of cyclin-dependent kinases (CDK), with selectivity for CDK1, 2 and 4 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 135.89
Molecular weight 441.13
XLogP 2.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(c(c1C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C)F)F
Isomeric SMILES COc1ccc(c(c1C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C)F)F
InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
InChI Key JRNJNYBQQYBCLE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
Synonyms Click here for help
R-547 | Ro 4584820
Database Links Click here for help
CAS Registry No. 741713-40-6
ChEMBL Ligand CHEMBL384304
GtoPdb PubChem SID 178102334
PubChem CID 6918852
RCSB PDB Ligand LIA
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Tocris
R 547 (links to external site)
Cat. No. 5494