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ZNL 02-096

CAT: 0127-BUP09367-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09367-01Size:5 mg
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CAS Number
2414418-49-6
Synonyms
Pomalidomide-C3-adavosertib
Purity
=98%
Smiles
C(C=C)N1N(C=2C(C1=O)=CN=C(NC3=CC=C(C=C3)N4CCN(CCCNC5=C6C(C(=O)N(C6=O)C7C(=O)NC(=O)CC7)=CC=C5)CC4)N2)C=8N=C(C(C)(C)O)C=CC8

Chemical Information

Pomalidomide-C3-adavosertib
CAS Number2414418-49-6
PubChem CID153555373
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[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]propylamino]isoindole-1,3-dione
Molecular FormulaC42H45N11O6
Molecular Weight799.9
XLogP3.9
Topological Polar Surface Area197
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count59
Formal Charge0
Complexity1580
SMILES
CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC=C(C=C4)N5CCN(CC5)CCCNC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O)O
InChI
InChI=1S/C42H45N11O6/c1-4-19-51-38(56)29-25-44-41(48-36(29)53(51)33-11-6-10-32(46-33)42(2,3)59)45-26-12-14-27(15-13-26)50-23-21-49(22-24-50)20-7-18-43-30-9-5-8-28-35(30)40(58)52(39(28)57)31-16-17-34(54)47-37(31)55/h4-6,8-15,25,31,43,59H,1,7,16-24H2,2-3H3,(H,44,45,48)(H,47,54,55)
InChIKey
LZUDSNUROXNVPH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pomalidomide-C3-adavosertib
CAS: 2414418-49-6
CID: 153555373
Formula: C42H45N11O6
MW: 799.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight799.9
XLogP33.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass799.35542820
Monoisotopic Mass799.35542820
Topological Polar Surface Area197 Ų
Heavy Atom Count59
Formal Charge0
Complexity1580
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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99-691-CISISLET GRADIENT 1.096
804016PIC 1609-050*096-B7541 AC Signs
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