Geometry & MOs

Info

ID:	326163
PubChem CID:	126686824
Reduced:	ClFON7C21H25 (1)
Stoich.:	ABCD7E21F25 (1)
Weight, g/mol:	446.199715
ΔH_f, kcal/mol:	19.74
Dipole, Da:	3.31
IP(EA), eV:	-8.29(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-(oxan-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C1C[C@H](CN(C1)C(=O)C2CCC2)N(C3=NC(=NC=C3F)C4=CNC5C4=CC(=CN5)Cl)N

DOS

IR

Vibrations