AG00FC12

737789-87-6 | N-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[(dimethylamino)methyl]-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N'-methoxyurea

AG00FC12

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CAS Number	737789-87-6
Catalog Number	AG00FC12(AGN-PC-0U3VK1)
Chemical Name	N-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[(dimethylamino)methyl]-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N'-methoxyurea
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
MDL Number	MFCD25976856
Molecular Formula	C29H27F2N7O5S
Molecular Weight	623.6304
SMILES	O=C(NOC)NC1=CC=C(C(S5)=C(CN(C)C)C(C(N3C4=NN=C(OC)C=C4)=O)=C5N(C3=O)CC2=C(F)C=CC=C2F)C=C1
UNII	P76B05O5V6
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)-3-methoxyurea, relugolix, TAK 385, TAK-385, TAK385, Relugolix, 737789-87-6, TAK-385, TAK 385, UNII-P76B05O5V6, TAK385, CHEMBL1800159, TAK-385/TAK385, P76B05O5V6, 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, Relugolix [USAN:INN], Relugolix (JAN/INN), Relugolix(TAK-385), SCHEMBL778416, GTPL5586, C29H27F2N7O5S, DTXSID40224167, RVT-601, AOMXMOCNKJTRQP-UHFFFAOYSA-N, BCP21587, EX-A1083, TAK-385; RVT-601, BDBM50347982, MFCD25976856, ZINC43206033, CS-5917, DB11853, SB16721, HY-16474, N-(4-(1-((2,6-Difluorophenyl)methyl)-5-((dimethylamino)methyl)-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno(2,3-d)pyrimidin-6-yl)phenyl)-N'-methoxyurea, D10888, 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-(dimethylaminomethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[4,5-e]pyrimidin-6-yl]phenyl]-3-methoxyurea, 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, 1-{4-[1-(2,6-difluorobenzyl)-5-dimethylaminomethyl-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl]phenyl}-3-methoxyurea, Urea, N-(4-(1-((2,6-difluorophenyl)methyl)-5-((dimethylamino)methyl)-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno(2,3-d)pyrimidin-6-yl)phenyl)-N'-methoxy-, D0F2WP, CID10348973, CID 10348973, C561634, 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,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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