Geometry & MOs

Info

ID:

178152

PubChem CID:

76286013

Reduced:

SF2O3N6C24H28 (1)

Stoich.:

AB2C3D6E24F28 (1)

Weight, g/mol:

557.175

ΔHf, kcal/mol:

-112.29

Dipole, Da:

3.89

IP(EA), eV:

 -8.9(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[5-bromo-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one

Drug info:

PubChemData

Smile

C[C@]1([C@]2(CCN(C2)CC3CC3)S(=O)(=O)N(C(=N1)N)C)C4=C(C=CC(=C4)NC(=O)C5=NC=C(C=C5)F)F

DOS

IR

Vibrations