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BETd-246 25mg

CAT: 0628-A18913-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A18913-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2140289-17-2

Chemical Information

4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(3-(2-(2-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)ethoxy)ethoxy)propyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CAS Number2140289-17-2
PubChem CID131698640
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
Molecular FormulaC48H55N11O10
Molecular Weight946.0
XLogP4.6
Topological Polar Surface Area259
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count23
Heavy Atom Count69
Formal Charge0
Complexity1800
SMILES
CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NCCCOCCOCCOCCCNC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O
InChI
InChI=1S/C48H55N11O10/c1-5-58-37(25-33(56-58)28-11-12-28)52-43-41-30-24-36(65-4)31(39-26(2)57-69-27(39)3)23-34(30)51-42(41)54-44(55-43)46(62)50-16-8-18-67-20-22-68-21-19-66-17-7-15-49-32-10-6-9-29-40(32)48(64)59(47(29)63)35-13-14-38(60)53-45(35)61/h6,9-10,23-25,28,35,49H,5,7-8,11-22H2,1-4H3,(H,50,62)(H,53,60,61)(H2,51,52,54,55)
InChIKey
XEJMFVWHCPNMRS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(3-(2-(2-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)ethoxy)ethoxy)propyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CAS: 2140289-17-2
CID: 131698640
Formula: C48H55N11O10
MW: 946.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight946.0
XLogP34.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count23
Exact Mass945.41333699
Monoisotopic Mass945.41333699
Topological Polar Surface Area259 Ų
Heavy Atom Count69
Formal Charge0
Complexity1800
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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