Geometry & MOs

Info

ID:

378948

PubChem CID:

134228509

Reduced:

O2F3N8C30H35 (1)

Stoich.:

A2B3C8D30E35 (1)

Weight, g/mol:

556.291037

ΔHf, kcal/mol:

-107.43

Dipole, Da:

10.32

IP(EA), eV:

 -8.07(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)N1C2=C(C=CC(=C2)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC)N=C1C(F)(F)F

DOS

IR

Vibrations