Geometry & MOs

Info

ID:

336609

PubChem CID:

127255616

Reduced:

N10O14C73H104 (1)

Stoich.:

A10B14C73D104 (1)

Weight, g/mol:

570.291431

ΔHf, kcal/mol:

-610.31

Dipole, Da:

9.76

IP(EA), eV:

 -8.61(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

butanedioic acid;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide;hydrate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)[C@@H](C(C)C)C(=O)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

DOS

IR

Vibrations