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Adavosertib-C3-NH-Boc

CAT: 0013-GTR19275093-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19275093-01Size:10 mg
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Description
Adavosertib-C3-NH-Boc is a Target Protein Ligand-Linker Conjugate containing a Wee1 ligand and a PROTAC linker, designed to recruit E3 ligase. It is utilized in the synthesis of PROTACPomalidomide-C3-adavosertib.
CAS Number
2113725-19-0
Smiles
O=C (OC (C) (C) C) NCCCN1CCN (C2=CC=C (C=C2) NC3=NC=C4C (=O) N (N (C=5N=C (C=CC5) C (O) (C) C) C4=N3) CC=C) CC1
Molecular Formula
C34H45N9O4
Molecular Weight
643.79
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

tert-butyl N-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propyl]carbamate
CAS Number2113725-19-0
PubChem CID153555418
IUPAC Nametert-butyl N-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propyl]carbamate
Molecular FormulaC34H45N9O4
Molecular Weight643.8
XLogP4.2
Topological Polar Surface Area139
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count47
Formal Charge0
Complexity1050
SMILES
CC(C)(C)OC(=O)NCCCN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C(=N3)N(N(C4=O)CC=C)C5=CC=CC(=N5)C(C)(C)O
InChI
InChI=1S/C34H45N9O4/c1-7-17-42-30(44)26-23-36-31(39-29(26)43(42)28-11-8-10-27(38-28)34(5,6)46)37-24-12-14-25(15-13-24)41-21-19-40(20-22-41)18-9-16-35-32(45)47-33(2,3)4/h7-8,10-15,23,46H,1,9,16-22H2,2-6H3,(H,35,45)(H,36,37,39)
InChIKey
JKMKWEYEBDBNNU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-butyl N-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propyl]carbamate
CAS: 2113725-19-0
CID: 153555418
Formula: C34H45N9O4
MW: 643.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight643.8
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass643.35945095
Monoisotopic Mass643.35945095
Topological Polar Surface Area139 Ų
Heavy Atom Count47
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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