Geometry & MOs

Info

ID:

434520

PubChem CID:

135175123

Reduced:

SO8N11C56H73 (1)

Stoich.:

AB8C11D56E73 (1)

Weight, g/mol:

1043.541515

ΔHf, kcal/mol:

-234.72

Dipole, Da:

9.6

IP(EA), eV:

 -8.46(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3,3-dimethyl-2-[[2-[2-[2-[2-[4-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCC4=CC=C(C=C4)OC5CCN(CC5)C6=NC=CC(=N6)NC7=NC=C8C(=C7)N(C(=N8)C)C(C)C)O

DOS

IR

Vibrations