compound 2q [PMID: 30986068]   

GtoPdb Ligand ID: 10365

Synonyms: example 2-8 [US20150353552]
Compound class: Synthetic organic
Comment: Compound 2q is a PI3Kδ selective inhibitor [2]. It is one of the chemical structures that is claimed in Merck and Shanghai Chempartners' patent US20150353552A1 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 100.19
Molecular weight 439.23
XLogP 1.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCn1ncc(c1C)c1nc2c(n1C)ncnc2OC1CCN(C1)C(=O)C1CCOCC1
Isomeric SMILES CCn1ncc(c1C)c1nc2c(n1C)ncnc2O[C@H]1CCN(C1)C(=O)C1CCOCC1
InChI InChI=1S/C22H29N7O3/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3/t16-/m0/s1
InChI Key FHKPLLOSJHHKNU-INIZCTEOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
Synonyms
example 2-8 [US20150353552]
Comments
Compound 2q is a PI3Kδ selective inhibitor [2]. It is one of the chemical structures that is claimed in Merck and Shanghai Chempartners' patent US20150353552A1 [1].
Database Links
GtoPdb PubChem SID 384403645
PubChem CID 118556943
RCSB PDB Ligand K47
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