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

C₂₉H₂₇F₂N₇O₅SCAS 737789-87-6623.64 g/mol

Open in Covalent MOL file

Aryl halide Ether Oxime Tertiary amine

Properties

Molecular formula: C₂₉H₂₇F₂N₇O₅S
Molar mass: 623.64 g/mol
Exact mass: 623.1762 Da
Melting point: 228 °C (decomposes)
logP: 3.95Crippen estimate
Polar surface area: 136.1 Å²
H-bond donors / acceptors: 2 / 9
Rotatable bonds: 9

Hazards

Danger

H360 May damage fertility or the unborn child20% of notifiers
H361 Suspected of damaging fertility or the unborn child60% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child20% of notifiers
H371 May cause damage to organs40% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure20% of notifiers
H411 Toxic to aquatic life with long lasting effects20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P308+P316, P318, P319, P391, P405, P501

Identifiers

CAS 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

InChIKey

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)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

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-
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

Work with 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

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-((2,6-Difluorobenzyl)(ethoxycarbonyl)amino)-4-((dimethylamino)methyl)-5-(4-nitrophenyl)thiophene-3-carboxylic acid1589503-95-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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