Geometry & MOs

Info

ID:

327624

PubChem CID:

126690547

Reduced:

F3N3O4H36C42 (1)

Stoich.:

A3B3C4D36E42 (1)

Weight, g/mol:

530.282781

ΔHf, kcal/mol:

-188.5

Dipole, Da:

3.65

IP(EA), eV:

 -8.72(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R)-N-cyclopropyl-3-[(E)-2-[4-[[4-(4-ethylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]amino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]cyclohex-3-ene-1-carboxamide

Drug info:

PubChemData

Smile

CCN(CC1=CC=C(C=C1)C2=NC=C(O2)C3=CC=C(C=C3)C4=CC=C(C=C4)C)C(=O)C5=CC=C(C=C5)NC(=O)CC6=C(C=C(C=C6)OC)C(F)(F)F

DOS

IR

Vibrations