Geometry & MOs

Info

ID:

446245

PubChem CID:

135273452

Reduced:

FON7H28C31 (1)

Stoich.:

ABC7D28E31 (1)

Weight, g/mol:

522.295454

ΔHf, kcal/mol:

113.35

Dipole, Da:

6.58

IP(EA), eV:

 -8.6(-2.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[4-methanimidoyl-5-[[2-methoxy-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)F)C2=NC=CC3=N/C(=C\4/C5=CC(=NC=C5NN4)C6=CC(=CN=C6)OCCN7CCCC7)/C=C32

DOS

IR

Vibrations