Geometry & MOs

Info

ID:	146902
PubChem CID:	53769071
Reduced:	N3O4C21H27 (1)
Stoich.:	A3B4C21D27 (1)
Weight, g/mol:	501.205529
ΔH_f, kcal/mol:	-128.02
Dipole, Da:	8.81
IP(EA), eV:	-9.83(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]methyl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C=CC(=O)C1=CC=C(C=C1)C(=N)N)C(=O)N2CCC(CC2)CC(=O)O

DOS

IR

Vibrations