pyrrolopyrimidine 48 [PMID: 22318156]   Click here for help

GtoPdb Ligand ID: 5731

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 56.07
Molecular weight 385.19
XLogP 5.43
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES c1ccc(cc1)Cn1ccc2c1ncnc2OC1CCN(CC1)c1ccccn1
Isomeric SMILES c1ccc(cc1)Cn1ccc2c1ncnc2OC1CCN(CC1)c1ccccn1
InChI InChI=1S/C23H23N5O/c1-2-6-18(7-3-1)16-28-15-11-20-22(28)25-17-26-23(20)29-19-9-13-27(14-10-19)21-8-4-5-12-24-21/h1-8,11-12,15,17,19H,9-10,13-14,16H2
InChI Key ZMRCFNOIVYNNGH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-({7-benzyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)piperidin-1-yl]pyridine
Database Links Click here for help
GtoPdb PubChem SID 178102357
PubChem CID 73755149
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