Geometry & MOs

Info

ID:

80423

PubChem CID:

49834387

Reduced:

FCl2O3N10H29C36 (1)

Stoich.:

AB2C3D10E29F36 (1)

Weight, g/mol:

534.252544

ΔHf, kcal/mol:

74.2

Dipole, Da:

7.75

IP(EA), eV:

 -9.35(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-methyl-2-[4-[[2-(5-methyl-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide

Drug info:

PubChemData

Smile

C[C@]1(C(=O)N(C2=NC=C(N21)C(=O)NC3(CC3)C(=O)NC4(CC4)C5=NN=C(C=C5)C6=CN(N=C6)C)C7=CC(=C(C(=C7)Cl)F)Cl)CC8=CC=C(C=C8)C#N

DOS

IR

Vibrations