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Relugolix Impurity 82

CAT: 1596-AR-R10605-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10605-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2814571-30-5
Synonyms
1- (4- (1- (2,6-difluorobenzyl) -5- ((dimethylamino) methyl) -3- (6-methoxypyridazin-3-yl) -2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl) phenyl) urea
Molecular Formula
C28H25F2N7O4S
Molecular Weight
593.61
API Name
Relugolix

Chemical Information

1-(4-(1-(2,6-Difluorobenzyl)-5-((Dimethylamino)methyl)-3-(6-Methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-Tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)urea
CAS Number2814571-30-5
PubChem CID169620324
IUPAC Name[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea
Molecular FormulaC28H25F2N7O4S
Molecular Weight593.6
XLogP2.7
Topological Polar Surface Area162
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity980
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)N
InChI
InChI=1S/C28H25F2N7O4S/c1-35(2)13-18-23-25(38)37(21-11-12-22(41-3)34-33-21)28(40)36(14-17-19(29)5-4-6-20(17)30)26(23)42-24(18)15-7-9-16(10-8-15)32-27(31)39/h4-12H,13-14H2,1-3H3,(H3,31,32,39)
InChIKey
OZHVFUYWASAETJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-(1-(2,6-Difluorobenzyl)-5-((Dimethylamino)methyl)-3-(6-Methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-Tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)urea
CAS: 2814571-30-5
CID: 169620324
Formula: C28H25F2N7O4S
MW: 593.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.6
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass593.16567980
Monoisotopic Mass593.16567980
Topological Polar Surface Area162 Ų
Heavy Atom Count42
Formal Charge0
Complexity980
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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