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EZH2-IN-17

CAT: 0607-BA4877-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4877-10Size:10 mg
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CAS Number
2489672-09-3
Molecular Formula
C36H46N4O4
Molecular Weight
598.77
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Ezh2-IN-17
CAS Number2489672-09-3
PubChem CID155164528
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzamide
Molecular FormulaC36H46N4O4
Molecular Weight598.8
XLogP4.6
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity1090
SMILES
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC5=C(C=C4)C(CC5)N6CCOCC6
InChI
InChI=1S/C36H46N4O4/c1-5-40(29-10-14-43-15-11-29)34-21-28(26-6-8-30-27(19-26)7-9-33(30)39-12-16-44-17-13-39)20-31(25(34)4)35(41)37-22-32-23(2)18-24(3)38-36(32)42/h6,8,18-21,29,33H,5,7,9-17,22H2,1-4H3,(H,37,41)(H,38,42)
InChIKey
LCKVOKWMBNUQMT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ezh2-IN-17
CAS: 2489672-09-3
CID: 155164528
Formula: C36H46N4O4
MW: 598.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.8
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass598.35190596
Monoisotopic Mass598.35190596
Topological Polar Surface Area83.1 Ų
Heavy Atom Count44
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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