Geometry & MOs

Info

ID:	329181
PubChem CID:	126731540
Reduced:	ClOSF3N5H17C23 (1)
Stoich.:	ABCD3E5F17G23 (1)
Weight, g/mol:	406.138737
ΔH_f, kcal/mol:	-44.59
Dipole, Da:	4.76
IP(EA), eV:	-8.7(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(dimethylaminosulfanylamino)-2,6-difluorophenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

Drug info:

PubChemData

Smile

C1CC1CNC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=CC(=C4F)NSC5=CC(=C(C=C5)Cl)F)F

DOS

IR

Vibrations