Geometry & MOs

Info

ID:	127387
PubChem CID:	51000777
Reduced:	O2N5H23C24 (1)
Stoich.:	A2B5C23D24 (1)
Weight, g/mol:	412.201159
ΔH_f, kcal/mol:	12.3
Dipole, Da:	3.06
IP(EA), eV:	-8.41(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC=NC3=C2C=CN3)C4=CC(=CC=C4)NC(=O)C5=CC(=CC=C5)O

DOS

IR

Vibrations