Geometry & MOs

Info

ID:

162024

PubChem CID:

57393380

Reduced:

S2F3O5N8C22H27 (1)

Stoich.:

A2B3C5D8E22F27 (1)

Weight, g/mol:

626.224672

ΔHf, kcal/mol:

-257.21

Dipole, Da:

3.75

IP(EA), eV:

 -8.64(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=CN=C(N=C4)N)N5CCOCC5.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations