Geometry & MOs

Info

ID:	366497
PubChem CID:	127319994
Reduced:	ON8C19H20 (1)
Stoich.:	AB8C19D20 (1)
Weight, g/mol:	399.238273
ΔH_f, kcal/mol:	94.61
Dipole, Da:	3.38
IP(EA), eV:	-8.92(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=NC2=C(C=NN2C)C(=N1)N3CCN(CC3)C(=O)C4=CC=CC5=C4NN=C5

DOS

IR

Vibrations