Geometry & MOs

Info

ID:

322542

PubChem CID:

126670447

Reduced:

O6N8C49H52 (1)

Stoich.:

A6B8C49D52 (1)

Weight, g/mol:

601.348886

ΔHf, kcal/mol:

-131.44

Dipole, Da:

2.52

IP(EA), eV:

 -8.72(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)C(C7=CC=CC=C7)NC(=O)OC)C8=CC=CC=C8)NC(=O)OC

DOS

IR

Vibrations