Geometry & MOs

Info

ID:	366490
PubChem CID:	127319987
Reduced:	O2N6C21H22 (1)
Stoich.:	A2B6C21D22 (1)
Weight, g/mol:	399.238273
ΔH_f, kcal/mol:	33.62
Dipole, Da:	3.35
IP(EA), eV:	-8.88(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(OC2=CC=CC=C12)C(=O)N3CCN(CC3)C4=NC(=NC5=C4C=NN5C)C

DOS

IR

Vibrations