Geometry & MOs

Info

ID:	436804
PubChem CID:	135211707
Reduced:	NSO5C9H11 (1)
Stoich.:	ABC5D9E11 (1)
Weight, g/mol:	649.341024
ΔH_f, kcal/mol:	-101.71
Dipole, Da:	6.28
IP(EA), eV:	-9.39(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-N-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

COC1=CC2C(C=C1)C=C(O2)S(=O)(=O)NO

DOS

IR

Vibrations