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Relugolix

CAS No.:
737789-87-6
Catalog Number:
AG00FC12
Molecular Formula:
C29H27F2N7O5S
Molecular Weight:
623.6304
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
98%
1 week
United States
$154
- +
5mg
98%
1 week
United States
$223
- +
10mg
98%
1 week
United States
$321
- +
50mg
98%
1 week
United States
$973
- +
100mg
98%
1 week
United States
$1585
- +
Product Description
Catalog Number:
AG00FC12
Chemical Name:
Relugolix
CAS Number:
737789-87-6
Molecular Formula:
C29H27F2N7O5S
Molecular Weight:
623.6304
MDL Number:
MFCD25976856
IUPAC Name:
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
InChI:
InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)
InChI Key:
AOMXMOCNKJTRQP-UHFFFAOYSA-N
SMILES:
CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(C)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccc(nn1)OC
UNII:
P76B05O5V6
Properties
Complexity:
1010  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
623.176g/mol
Formal Charge:
0
Heavy Atom Count:
44  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
623.636g/mol
Monoisotopic Mass:
623.176g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2  
Literature
Title Journal
Discovery 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}-3-methoxyurea (TAK-385) as a potent, orally active, non-peptide antagonist of the human gonadotropin-releasing hormone receptor. Journal of medicinal chemistry 20110728
Properties