Geometry & MOs

Info

ID:

435110

PubChem CID:

135180887

Reduced:

Cl2F2O10N12C57H64 (1)

Stoich.:

A2B2C10D12E57F64 (1)

Weight, g/mol:

1142.374398

ΔHf, kcal/mol:

-295.41

Dipole, Da:

6.28

IP(EA), eV:

 -8.27(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(CCN(CC1)C2=C3C(=CC(=N2)C4=C(C(=CC(=C4Cl)OCCOC5CCN(CC5)C6=C7C(=CC(=N6)C8=C(C(=CC(=C8F)OC)OC)F)C=NC(=N7)N[C@@H]9COC[C@@H]9NC(=O)C=C)OC)Cl)C=NC(=N3)N[C@@H]1COC[C@@H]1NC(=O)C=C)OC

DOS

IR

Vibrations