Geometry & MOs

Info

ID:	435134
PubChem CID:	135181437
Reduced:	F2O5N6C27H30 (1)
Stoich.:	A2B5C6D27E30 (1)
Weight, g/mol:	493.173702
ΔH_f, kcal/mol:	-177.41
Dipole, Da:	4.43
IP(EA), eV:	-8.13(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1F)C2=NC(=C3C(=C2)C=NC(=N3)N[C@@H]4COCC[C@@H]4NC(=O)C=C)N5CCOCC5)F)OC

DOS

IR

Vibrations