Geometry & MOs

Info

ID:	309851
PubChem CID:	126562266
Reduced:	SN3C15H21 (1)
Stoich.:	AB3C15D21 (1)
Weight, g/mol:	507.172041
ΔH_f, kcal/mol:	40.66
Dipole, Da:	2.15
IP(EA), eV:	-10.13(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-(3-aminoazetidin-1-yl)quinazolin-7-yl]sulfanyl-5-chloro-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

Drug info:

PubChemData

Smile

CC(CCC1=NN=C(S1)C(C)(C)C)C2=CC=NC=C2

DOS

IR

Vibrations