Geometry & MOs

Info

ID:

321868

PubChem CID:

126667099

Reduced:

O2N8C29H34 (1)

Stoich.:

A2B8C29D34 (1)

Weight, g/mol:

526.280472

ΔHf, kcal/mol:

53.09

Dipole, Da:

9.72

IP(EA), eV:

 -7.88(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN1C=C(C2=C1C=CC=N2)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N5CCC[C@H]5CN(C)C)OC

DOS

IR

Vibrations