Geometry & MOs

Info

ID:	317421
PubChem CID:	126637583
Reduced:	FON3C12H13 (2)
Stoich.:	ABC3D12E13 (2)
Weight, g/mol:	436.218701
ΔH_f, kcal/mol:	-112.98
Dipole, Da:	4.6
IP(EA), eV:	-8.74(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2-difluoroethyl)quinolin-2-amine

Drug info:

PubChemData

Smile

C1[C@@H]([C@H]([C@H]([C@@H]1N2C=CC3=C(N=CN=C32)N)O)O)CCC4=CC5=C(C=C4)C=CC(=N5)NCC(F)F

DOS

IR

Vibrations