Geometry & MOs

Info

ID:	317459
PubChem CID:	126638010
Reduced:	ClO4N6H21C24 (1)
Stoich.:	AB4C6D21E24 (1)
Weight, g/mol:	442.24811
ΔH_f, kcal/mol:	-43.15
Dipole, Da:	2.57
IP(EA), eV:	-8.79(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)N)COC5=CC6=NC=C(C(=C6C=C5)Cl)C#N)C

DOS

IR

Vibrations