Geometry & MOs

Info

ID:

49907

PubChem CID:

11534268

Reduced:

ClN4O4C31H41 (1)

Stoich.:

AB4C4D31E41 (1)

Weight, g/mol:

569.322672

ΔHf, kcal/mol:

-167.28

Dipole, Da:

6.55

IP(EA), eV:

 -8.55(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[5-tert-butyl-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-3-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea

Drug info:

PubChemData

Smile

CCN1C=C(N=C1[C@@H](C(C)C)NC(=O)C)C2=CC=C(C=C2)C[C@@H](CCO)NC(=O)C3=CC(=C(C=C3)OC(C)C)Cl

DOS

IR

Vibrations