Geometry & MOs

Info

ID:	425855
PubChem CID:	135128294
Reduced:	S2N5C14H15 (1)
Stoich.:	A2B5C14D15 (1)
Weight, g/mol:	480.230745
ΔH_f, kcal/mol:	93.82
Dipole, Da:	5.67
IP(EA), eV:	-8.5(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide

Drug info:

PubChemData

Smile

CC1=NSC(=C1)NC2=NC3=C(C(=N2)NC4CCC4)SC=C3

DOS

IR

Vibrations