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Molecule
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
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Basic Information
- CAS Registry Number
- 737789-87-6
- Molecular Formula
- C29H27F2N7O5S
- Molecular Mass
- 623.64 g/mol
Identifiers
CAS Registry Number
737789-87-6
SMILES
CON=C(O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChI Key
AOMXMOCNKJTRQP-UHFFFAOYSA-N
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)
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 Synonym
- 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- Synonym
- 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 Synonym
- TAK 385 Synonym
- Relugolix Synonym
- 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 Synonym
- RVT 601 Synonym
- Orgovyx Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 228 °C (decomp) @ Solvent: Ethyl acetate, Tetrahydrofuran | CAS Common Chemistry |
| Molecular Mass | 623.64 g/mol | CAS Common Chemistry |
| 623.6420000000004 g/mol | RDKit | |
| 623.642 g/mol | RDKit | |
| 625.528 g/mol | chempirical lib | |
| 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 |
| 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 |
| 9 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 136.10000000000002 Ų | RDKit |
| 136.1 Ų | RDKit | |
| 148.95 Ų | chempirical lib | |
| LogP | 3.954900000000003 | RDKit |
| 3.9549 | RDKit | |
| Molar Refractivity | 162.80649999999972 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2069 | RDKit |
| Exact Mass | 623.1762444039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 623.64 g/mol. Edit any field — others recompute live.
