Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30571652

Structure

InChI Key ODBHPUXWMUDERE-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(N=C2C(=Nn3c2nnc3-c2cccc(C)c2)C(C)(C)C)c(C)n1
InChI
InChI=1S/C25H31N7/c1-8-31(9-2)20-14-13-19(17(4)26-20)27-21-22(25(5,6)7)30-32-23(28-29-24(21)32)18-12-10-11-16(3)15-18/h10-15H,8-9H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H31N7
Molecular Weight 429.26
AlogP 5.19
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 5.0
Polar Surface Area 71.56
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 162208-01-7
NORMAN SUSDAT
PubChem 15333710