Geometry & MOs

Info

ID:

377171

PubChem CID:

134223209

Reduced:

OF2N6C26H36 (1)

Stoich.:

AB2C6D26E36 (1)

Weight, g/mol:

506.237244

ΔHf, kcal/mol:

-98.2

Dipole, Da:

4.94

IP(EA), eV:

 -8.18(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-2-N-[3-chloro-4-(3-fluoropiperidin-4-yl)oxyphenyl]-5-fluoropyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC2=NC=C(C(=N2)N[C@@H]3C[C@@H]4CCCN4C(C3)(C)C)F)O[C@H]5CCNC[C@H]5F

DOS

IR

Vibrations