PD 158780   Click here for help

GtoPdb Ligand ID: 6015

Synonyms: AC1L1IRV | PD-158780 | PD158780
Compound class: Synthetic organic
Comment: This is the second compound of the C series in [3] (see Table 2).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 62.73
Molecular weight 329.03
XLogP 2.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNc1ncc2c(c1)c(ncn2)Nc1cccc(c1)Br
Isomeric SMILES CNc1ncc2c(c1)c(ncn2)Nc1cccc(c1)Br
InChI InChI=1S/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20)
InChI Key KFHMLBXBRCITHF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
Synonyms Click here for help
AC1L1IRV | PD-158780 | PD158780
Database Links Click here for help
CAS Registry No. 171179-06-9
ChEMBL Ligand CHEMBL53753
GtoPdb PubChem SID 178102637
PubChem CID 4707
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PD 158780
Cat. No. 2615