Geometry & MOs

Info

ID:	190695
PubChem CID:	78043382
Reduced:	O2F3N7C27H32 (1)
Stoich.:	A2B3C7D27E32 (1)
Weight, g/mol:	472.18683
ΔH_f, kcal/mol:	-156.9
Dipole, Da:	8.66
IP(EA), eV:	-8.68(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-N-[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]-4-N-(4,5-dimethylpyrazolidin-3-yl)pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CNC(=O)C1=CC=CC(=C1)C2=CN=C(O2)NC3CCCCC3NC4CCCN(C4)C5=NC=C(N=C5)C(F)(F)F

DOS

IR

Vibrations