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Relugolix Impurity 18

CAT: 1596-AR-R10595-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10595-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2814571-36-1
Synonyms
1,3-bis (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
C55H46F4N12O7S2
Molecular Weight
1127.16
API Name
Relugolix

Chemical Information

1,3-Bis(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 Number2814571-36-1
PubChem CID171390183
IUPAC Name1,3-bis[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 FormulaC55H46F4N12O7S2
Molecular Weight1127.2
XLogP6.9
Topological Polar Surface Area255
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count19
Rotatable Bond Count16
Heavy Atom Count80
Formal Charge0
Complexity2010
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)NC6=CC=C(C=C6)C7=C(C8=C(S7)N(C(=O)N(C8=O)C9=NN=C(C=C9)OC)CC1=C(C=CC=C1F)F)CN(C)C
InChI
InChI=1S/C55H46F4N12O7S2/c1-66(2)25-35-45-49(72)70(41-21-23-43(77-5)64-62-41)54(75)68(27-33-37(56)9-7-10-38(33)57)51(45)79-47(35)29-13-17-31(18-14-29)60-53(74)61-32-19-15-30(16-20-32)48-36(26-67(3)4)46-50(73)71(42-22-24-44(78-6)65-63-42)55(76)69(52(46)80-48)28-34-39(58)11-8-12-40(34)59/h7-24H,25-28H2,1-6H3,(H2,60,61,74)
InChIKey
QZRWJZOJDXHHEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Bis(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: 2814571-36-1
CID: 171390183
Formula: C55H46F4N12O7S2
MW: 1127.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1127.2
XLogP36.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count19
Rotatable Bond Count16
Exact Mass1126.29899685
Monoisotopic Mass1126.29899685
Topological Polar Surface Area255 Ų
Heavy Atom Count80
Formal Charge0
Complexity2010
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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