Back to Search
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
CAS: 737789-87-6 | C29H27F2N7O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
737789-87-6
Molecular Formula:
C29H27F2N7O5S
Molecular Mass:
623.64 g/mol
Names and Synonyms:
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
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-
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
TAK 385
Relugolix
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
RVT 601
Orgovyx
Identifiers:
SMILES:
CON=C(O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
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)
Key Properties
Melting Point
228 °C (decomp) @ Solvent: Ethyl acetate, Tetrahydrofuran
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 623.64 g/mol | CAS Common Chemistry |
| 623.6420000000004 g/mol | RDKit | |
| 623.1762444039999 g/mol | RDKit | |
| Canonical SMILES | O=C(NOC)NC=1C=CC(=CC1)C=2SC3=C(C(=O)N(C(=O)N3CC=4C(F)=CC=CC4F)C5=NN=C(OC)C=C5)C2CN(C)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=AOMXMOCNKJTRQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228 °C (decomp) @ Solvent: Ethyl acetate, Tetrahydrofuran | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 136.10000000000002 Ų | RDKit |
| LogP | 3.954900000000003 | RDKit |
| Molar Refractivity | 162.80649999999972 | RDKit |
