CAS 885477-83-8

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Also known as: 885477-83-8, [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]methyl]triphenylphosphonium bromide, [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium;bromide, ((4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)-pyrimidin-5-yl)methyl)triphenylphosphonium bromide, Phosphonium, [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]methyl]triphenyl-, bromide, Rosuvastatin triphenylphosphonium bromide

Molecular Formula

C₃₄H₃₄BrFN₃O₂PS

Molecular Weight

678.6 g/mol

InChI Key

GGEHQGAHLWFTET-UHFFFAOYSA-M

1 2D Structure

CAS 885477-83-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium;bromide

2.1.2 InChI

InChI=1S/C34H34FN3O2PS.BrH/c1-25(2)32-31(33(26-20-22-27(35)23-21-26)37-34(36-32)38(3)42(4,39)40)24-41(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30;/h5-23,25H,24H2,1-4H3;1H/q+1;/p-1

2.1.3 InChI Key

GGEHQGAHLWFTET-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(C)C1=NC(=NC(=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)F)N(C)S(=O)(=O)C.[Br-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 885477-83-8

2. [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]methyl]triphenylphosphonium Bromide

3. [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium;bromide

4. ((4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)-pyrimidin-5-yl)methyl)triphenylphosphonium Bromide

5. Phosphonium, [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]methyl]triphenyl-, Bromide

6. Rosuvastatin Triphenylphosphonium Bromide

7. Schembl426278

8. Amy3281

9. Dtxsid70459687

10. Bcp10930

11. Mfcd12911893

12. Akos015896420

13. [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium,bromide

14. Ac-30583

15. Phosphonium, [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]me

16. Cs-0154307

17. Ft-0656492

18. A24856

19. D82377

20. ((4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)methyl)triphenylphosphoniumbromide

21. {[4-(4-fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]methyl}(triphenyl)phosphanium Bromide

22. Triphenyl[4-(4-fluorophenyl)-6-isopropyl-2-[(2-n-methyl-n-methylsulfonyl)amino]pyrimidine-5-yl-methyl]phosphine Bromine

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₄BrFN₃O₂PS
Molecular Weight	678.6 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	677.12768 g/mol
Monoisotopic Mass	677.12768 g/mol
Topological Polar Surface Area	71.5 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	889
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2