Structure

InChI Key IPNATXQRPWRHKD-UHFFFAOYSA-N
Smile Cl.Cl.N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChI
InChI=1S/C23H22N6O2.2ClH/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29;;/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28);2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24Cl2N6O2
Molecular Weight 487.39
AlogP 2.98
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 103.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2219411
EPA CompTox DTXSID00160456
FDA SRS RBH995N496
PubChem 57345482
SureChEMBL SCHEMBL2863013