Geometry & MOs

Info

ID:	321708
PubChem CID:	126666839
Reduced:	FOSN4C21H21 (1)
Stoich.:	ABCD4E21F21 (1)
Weight, g/mol:	449.137843
ΔH_f, kcal/mol:	-6.88
Dipole, Da:	4.82
IP(EA), eV:	-9.15(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-chloro-5-fluoropyridin-3-yl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1(CC(CCO1)N2C(=NC3=CN=C4C=CC(=CC4=C32)F)CC5=CSC=N5)C

DOS

IR

Vibrations