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Relugolix Impurity 13

CAT: 1596-AR-R10594-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10594-01Size:10 Units
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CAS Number
1589504-01-7
Synonyms
3- (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) -1-methoxy-1- (methoxycarbamoyl) urea
Molecular Formula
C31H30F2N8O7S
Molecular Weight
696.69
API Name
Relugolix

Chemical Information

Relugolix Impurity 5
CAS Number1589504-01-7
PubChem CID172158656
IUPAC Name1-[[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-1,3-dimethoxyurea
Molecular FormulaC31H30F2N8O7S
Molecular Weight696.7
XLogP4.1
Topological Polar Surface Area187
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count49
Formal Charge0
Complexity1180
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(C(=O)NOC)OC
InChI
InChI=1S/C31H30F2N8O7S/c1-38(2)15-20-25-27(42)40(23-13-14-24(46-3)36-35-23)31(45)39(16-19-21(32)7-6-8-22(19)33)28(25)49-26(20)17-9-11-18(12-10-17)34-29(43)41(48-5)30(44)37-47-4/h6-14H,15-16H2,1-5H3,(H,34,43)(H,37,44)
InChIKey
ZWZZDGVXWWKXTI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Relugolix Impurity 5
CAS: 1589504-01-7
CID: 172158656
Formula: C31H30F2N8O7S
MW: 696.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight696.7
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass696.19262282
Monoisotopic Mass696.19262282
Topological Polar Surface Area187 Ų
Heavy Atom Count49
Formal Charge0
Complexity1180
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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