Geometry & MOs

Info

ID:

434493

PubChem CID:

135175040

Reduced:

P2S2N10O10C21H26 (1)

Stoich.:

A2B2C10D10E21F26 (1)

Weight, g/mol:

802.429695

ΔHf, kcal/mol:

-418.35

Dipole, Da:

8.86

IP(EA), eV:

 -8.75(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]acetamide

Drug info:

PubChemData

Smile

C1CC(OC1COP(=S)(O)OC2[C@]3(C[C@@H](O2)C(O3)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)S)N6C=NC7=C6NC(=NC7=O)N

DOS

IR

Vibrations