Geometry & MOs

Info

ID:

435105

PubChem CID:

135180612

Reduced:

Cl2N5O5C24H25 (1)

Stoich.:

A2B5C5D24E25 (1)

Weight, g/mol:

1142.281715

ΔHf, kcal/mol:

-108.2

Dipole, Da:

5.02

IP(EA), eV:

 -8.4(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3R,4S)-4-[[4-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1Cl)C2=NC(=C3C(=C2)C=NC(=N3)N[C@@H]4COCC[C@@H]4NC(=O)C=C)OC)Cl)OC

DOS

IR

Vibrations