Cdk2 inhibitor III   

GtoPdb Ligand ID: 5948

Synonyms: AC1OCFD4 | CVT-313 | NG 26
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 108.56
Molecular weight 400.22
XLogP 2.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCN(c1nc(NCc2ccc(cc2)OC)c2c(n1)n(cn2)C(C)C)CCO
Isomeric SMILES OCCN(c1nc(NCc2ccc(cc2)OC)c2c(n1)n(cn2)C(C)C)CCO
InChI InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChI Key NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(2-hydroxyethyl)(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)amino]ethan-1-ol
Synonyms
AC1OCFD4 | CVT-313 | NG 26
Database Links
CAS Registry No. 199986-75-9
ChEMBL Ligand CHEMBL80713
GtoPdb PubChem SID 178102571
PubChem CID 6918386
RCSB PDB Ligand AJR
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Tocris
CVT 313
Cat. No. 6174