Geometry & MOs

Info

ID:	366495
PubChem CID:	127319992
Reduced:	OSN6C20H24 (1)
Stoich.:	ABC6D20E24 (1)
Weight, g/mol:	399.238273
ΔH_f, kcal/mol:	41.87
Dipole, Da:	4.4
IP(EA), eV:	-8.62(-0.62)
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]pyrrolidin-1-yl]-2-methylpropan-1-one

Drug info:

PubChemData

Smile

CC1=NC2=C(C=NN2C)C(=N1)N3CCN(CC3)C(=O)C4=CC5=C(S4)CCCC5

DOS

IR

Vibrations