Geometry & MOs

Info

ID:	441785
PubChem CID:	135244569
Reduced:	ClFO2N5C20H23 (1)
Stoich.:	ABC2D5E20F23 (1)
Weight, g/mol:	411.218287
ΔH_f, kcal/mol:	-82.33
Dipole, Da:	3.49
IP(EA), eV:	-9.18(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propylurea

Drug info:

PubChemData

Smile

CCCC(C)C(C(C)NC1=NC(=NC=C1F)C2=CNC3=C2C=C(C=N3)Cl)C(=O)O

DOS

IR

Vibrations