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BETd-260 5mg

CAT: 0628-A12563-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A12563-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2093388-62-4

Chemical Information

4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(5-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pentyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CAS Number2093388-62-4
PubChem CID131698639
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
Molecular FormulaC43H46N10O6
Molecular Weight798.9
XLogP5.3
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count59
Formal Charge0
Complexity1550
SMILES
CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NCCCCCC7=C8CN(C(=O)C8=CC=C7)C9CCC(=O)NC9=O
InChI
InChI=1S/C43H46N10O6/c1-5-53-34(20-30(50-53)25-13-14-25)46-39-37-27-19-33(58-4)28(36-22(2)51-59-23(36)3)18-31(27)45-38(37)48-40(49-39)42(56)44-17-8-6-7-10-24-11-9-12-26-29(24)21-52(43(26)57)32-15-16-35(54)47-41(32)55/h9,11-12,18-20,25,32H,5-8,10,13-17,21H2,1-4H3,(H,44,56)(H,47,54,55)(H2,45,46,48,49)
InChIKey
UZXANFBIRSYHGO-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-(5-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pentyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CAS: 2093388-62-4
CID: 131698639
Formula: C43H46N10O6
MW: 798.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight798.9
XLogP35.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass798.36017923
Monoisotopic Mass798.36017923
Topological Polar Surface Area202 Ų
Heavy Atom Count59
Formal Charge0
Complexity1550
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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