Geometry & MOs

Info

ID:

319951

PubChem CID:

126657660

Reduced:

S3N5H53C80 (1)

Stoich.:

A3B5C53D80 (1)

Weight, g/mol:

443.243359

ΔHf, kcal/mol:

362.37

Dipole, Da:

4.5

IP(EA), eV:

 -7.65(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(3-aminophenoxy)-7-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)C3=CC4=C(C=C3)N(C5=C(S4)C=C(C=C5)CN6C7=C(C=C(C=C7)C8=CC=C(C=C8)N9C2=CC=CC=C2C2=CC=CC=C29)C2=CC=CC=C26)C2=CC=CC=C2)SC2=C1C=CC(=C2)C1=CC2=C(C=C1)N(C1=CC=CC=C1S2)C1=CC=CC=C1

DOS

IR

Vibrations