Geometry & MOs

Info

ID:

435109

PubChem CID:

135180877

Reduced:

Cl2O5N6C29H32 (1)

Stoich.:

A2B5C6D29E32 (1)

Weight, g/mol:

1184.421348

ΔHf, kcal/mol:

-98.68

Dipole, Da:

3.92

IP(EA), eV:

 -8.33(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1Cl)C2=NC3=CN=C(C=C3C(=N2)N4CC5(C4)CCOC5)N[C@@H]6COCC[C@@H]6NC(=O)C=C)Cl)OC

DOS

IR

Vibrations