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Relugolix Impurity 80

CAT: 1596-AR-R10576-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10576-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2814571-37-2
Molecular Formula
C29H26F2N6O5S
Molecular Weight
608.62
API Name
Relugolix

Chemical Information

ZE8TU4B5E6
CAS Number2814571-37-2
PubChem CID171390205
IUPAC Namemethyl N-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]carbamate
Molecular FormulaC29H26F2N6O5S
Molecular Weight608.6
XLogP3.7
Topological Polar Surface Area145
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity996
SMILES
CN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)NC(=O)OC
InChI
InChI=1S/C29H26F2N6O5S/c1-35(2)14-19-24-26(38)37(22-12-13-23(41-3)34-33-22)29(40)36(15-18-20(30)6-5-7-21(18)31)27(24)43-25(19)16-8-10-17(11-9-16)32-28(39)42-4/h5-13H,14-15H2,1-4H3,(H,32,39)
InChIKey
DGSLVMMEENUUIX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ZE8TU4B5E6
CAS: 2814571-37-2
CID: 171390205
Formula: C29H26F2N6O5S
MW: 608.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass608.16534545
Monoisotopic Mass608.16534545
Topological Polar Surface Area145 Ų
Heavy Atom Count43
Formal Charge0
Complexity996
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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