Geometry & MOs

Info

ID:	43845
PubChem CID:	10321873
Reduced:	N3O6C24H31 (1)
Stoich.:	A3B6C24D31 (1)
Weight, g/mol:	457.222623
ΔH_f, kcal/mol:	-206.26
Dipole, Da:	4.06
IP(EA), eV:	-8.16(-0.31)
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-[4-(dimethylamino)phenyl]urea

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C(=O)N2CCOCC2)NCC(=O)NCCC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations