Geometry & MOs

Info

ID:

425849

PubChem CID:

135128283

Reduced:

N3H35C42 (1)

Stoich.:

A3B35C42 (1)

Weight, g/mol:

449.19978

ΔHf, kcal/mol:

175.71

Dipole, Da:

3.11

IP(EA), eV:

 -8.1(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-methyl-4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

CC1=C(C(C2=CC3=C(C4=CC5=C(C=C4C(=C3C=C12)C6=CC=CC=C6)C(C7=NC=CN=C57)(C)C)C8=CC=CC=C8)(C)C)N=CC=C

DOS

IR

Vibrations