Geometry & MOs

Info

ID:	43324
PubChem CID:	10321128
Reduced:	NO3C12H15 (2)
Stoich.:	AB3C12D15 (2)
Weight, g/mol:	442.211724
ΔH_f, kcal/mol:	-210.2
Dipole, Da:	5.55
IP(EA), eV:	-8.85(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dimethylphenyl)urea

Drug info:

PubChemData

Smile

CC(C1=C(C=CC(=C1)C2=CC(=O)C3C(O2)C(=C(C=C3O)O)[C@@H]4CCN(C[C@@H]4O)C)OC)N

DOS

IR

Vibrations