acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

C170H230Cl3F6N18O37P5S7Si2 — CID 161278202

IUPACacetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC#N.CC(C)c1nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc(-c2ccc(F)cc2)c1C=O.CCOC(=O)c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCCCl)nc1C(C)C.CCOC(=O)c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc1C(C)C.CCOC(=O)c1c(-c2ccc(F)cc2)nc(SOOC)nc1C(C)C.COC(=O)C[C@H](CC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc1C(C)C)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc1C(C)C.O=S(=O)(Cl)CCCl
InChIInChI=1S/C32H49FN3O7PSSi.C31H39O4PSi.C26H37FN3O7PS.C21H29FN3O5PS.C20H25ClFN3O4S.C19H25FN3O4PS.C17H19FN2O4S.C2H4Cl2O2S.C2H3N/c1-22(2)29-27(17-16-25(37)20-26(21-28(38)42-7)43-46(10,11)32(3,4)5)30(23-12-14-24(33)15-13-23)35-31(34-29)36(6)45(40,41)19-18-44(8,9)39;1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29;1-17(2)24-22(12-11-20(31)15-21(32)16-23(33)37-4)25(18-7-9-19(27)10-8-18)29-26(28-24)30(3)39(35,36)14-13-38(5,6)34;1-7-30-20(26)17-18(14(2)3)23-21(24-19(17)15-8-10-16(22)11-9-15)25(4)32(28,29)13-12-31(5,6)27;1-5-29-19(26)16-17(13(2)3)23-20(25(4)30(27,28)12-6-11-21)24-18(16)14-7-9-15(22)10-8-14;1-13(2)17-16(12-24)18(14-6-8-15(20)9-7-14)22-19(21-17)23(3)29(26,27)11-10-28(4,5)25;1-5-23-16(21)13-14(10(2)3)19-17(25-24-22-4)20-15(13)11-6-8-12(18)9-7-11;3-1-2-7(4,5)6;1-2-3/h12-17,22,26H,18-21H2,1-11H3;7-21,24,26H,22-23H2,1-6H3;7-12,17,20-21,31-32H,13-16H2,1-6H3;8-11,14H,7,12-13H2,1-6H3;7-10,13H,5-6,11-12H2,1-4H3;6-9,12-13H,10-11H2,1-5H3;6-10H,5H2,1-4H3;1-2H2;1H3/b17-16+;;12-11+;;;;;;/t2*26-;20-,21-;;;;;;/m001....../s1
InChIKeyVESLPHIKOTXLQQ-RHSSFBPESA-N
MW3773.66 g/mol
LogP32.95
Rot. Bonds73

About acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 161278202) has the molecular formula C170H230Cl3F6N18O37P5S7Si2 and a molecular weight of 3773.66 g/mol. Its IUPAC name is acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nameacetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID161278202
Molecular FormulaC170H230Cl3F6N18O37P5S7Si2
Molecular Weight3773.66 g/mol
Exact Mass3769.19
IUPAC Nameacetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC#N.CC(C)c1nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc(-c2ccc(F)cc2)c1C=O.CCOC(=O)c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCCCl)nc1C(C)C.CCOC(=O)c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc1C(C)C.CCOC(=O)c1c(-c2ccc(F)cc2)nc(SOOC)nc1C(C)C.COC(=O)C[C@H](CC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc1C(C)C)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc1C(C)C.O=S(=O)(Cl)CCCl
InChIInChI=1S/C32H49FN3O7PSSi.C31H39O4PSi.C26H37FN3O7PS.C21H29FN3O5PS.C20H25ClFN3O4S.C19H25FN3O4PS.C17H19FN2O4S.C2H4Cl2O2S.C2H3N/c1-22(2)29-27(17-16-25(37)20-26(21-28(38)42-7)43-46(10,11)32(3,4)5)30(23-12-14-24(33)15-13-23)35-31(34-29)36(6)45(40,41)19-18-44(8,9)39;1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29;1-17(2)24-22(12-11-20(31)15-21(32)16-23(33)37-4)25(18-7-9-19(27)10-8-18)29-26(28-24)30(3)39(35,36)14-13-38(5,6)34;1-7-30-20(26)17-18(14(2)3)23-21(24-19(17)15-8-10-16(22)11-9-15)25(4)32(28,29)13-12-31(5,6)27;1-5-29-19(26)16-17(13(2)3)23-20(25(4)30(27,28)12-6-11-21)24-18(16)14-7-9-15(22)10-8-14;1-13(2)17-16(12-24)18(14-6-8-15(20)9-7-14)22-19(21-17)23(3)29(26,27)11-10-28(4,5)25;1-5-23-16(21)13-14(10(2)3)19-17(25-24-22-4)20-15(13)11-6-8-12(18)9-7-11;3-1-2-7(4,5)6;1-2-3/h12-17,22,26H,18-21H2,1-11H3;7-21,24,26H,22-23H2,1-6H3;7-12,17,20-21,31-32H,13-16H2,1-6H3;8-11,14H,7,12-13H2,1-6H3;7-10,13H,5-6,11-12H2,1-4H3;6-9,12-13H,10-11H2,1-5H3;6-10H,5H2,1-4H3;1-2H2;1H3/b17-16+;;12-11+;;;;;;/t2*26-;20-,21-;;;;;;/m001....../s1
InChIKeyVESLPHIKOTXLQQ-RHSSFBPESA-N
XLogP32.95
TPSA754.18 Ų
H-Bond Donors2
H-Bond Acceptors51
Rotatable Bonds73
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003773.66
LogP ≤ 532.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate
CID 77293252
acetonitrile;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-dimethylphosphorylbutanoic acid;(E)-5-[tert-butyl(dimethyl)silyl]oxy-6-dimethylphosphoryl-1-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hex-1-en-3-one;(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-dimethylphosphoryl-1-(triphenyl-λ5-phosphanylidene)pentan-2-one;(E,2R,4S)-1-dimethylphosphoryl-6-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hex-5-ene-2,4-diol;4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridine-3-carbaldehyde;[(1Z)-1-methoxy-3-trimethylsilyloxybuta-1,3-dienoxy]-trimethylsilane;methyl 4-bromo-3-oxobutanoate;methyl (3R)-4-dimethylphosphoryl-3-hydroxybutanoate;methyl 4-dimethylphosphoryl-3-oxobutanoate;methylidene(triphenyl)-λ5-phosphane;molecular bromine
CID 161370533
2-diethoxyphosphoryl-N-[4-(4-fluorophenyl)-6-propan-2-yl-5-[(E,3S,5R)-3,5,7,7-tetrahydroxyhept-1-enyl]pyrimidin-2-yl]-N-methylethanesulfonamide
CID 89186837
methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate
CID 59245048
ethyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 46856303
ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate
CID 24796204
acetonitrile;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-diethoxyphosphorylbutanoic acid;(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hex-1-en-3-one;(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-diethoxyphosphoryl-1-(triphenyl-λ5-phosphanylidene)pentan-2-one;(E,2R,4S)-1-diethoxyphosphoryl-6-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hex-5-ene-2,4-diol;4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridine-3-carbaldehyde;methane;[(1Z)-1-methoxy-3-trimethylsilyloxybuta-1,3-dienoxy]-trimethylsilane;methyl 4-bromo-3-oxobutanoate;methyl (3R)-4-diethoxyphosphoryl-3-hydroxybutanoate;methyl 4-diethoxyphosphoryl-3-oxobutanoate;methylidene(triphenyl)-λ5-phosphane;molecular bromine;triethyl phosphite
CID 162259766
ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 91546600
calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 71315656
tert-butyl (Z,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 98048217
tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 25178887
(3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 172676476

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 161278202) is acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is CC#N.CC(C)c1nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc(-c2ccc(F)cc2)c1C=O.CCOC(=O)c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCCCl)nc1C(C)C.CCOC(=O)c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc1C(C)C.CCOC(=O)c1c(-c2ccc(F)cc2)nc(SOOC)nc1C(C)C.COC(=O)C[C@H](CC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc1C(C)C)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(=O)(=O)CCP(C)(C)=O)nc1C(C)C.O=S(=O)(Cl)CCCl.
What is the InChIKey of acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is VESLPHIKOTXLQQ-RHSSFBPESA-N. The full InChI is InChI=1S/C32H49FN3O7PSSi.C31H39O4PSi.C26H37FN3O7PS.C21H29FN3O5PS.C20H25ClFN3O4S.C19H25FN3O4PS.C17H19FN2O4S.C2H4Cl2O2S.C2H3N/c1-22(2)29-27(17-16-25(37)20-26(21-28(38)42-7)43-46(10,11)32(3,4)5)30(23-12-14-24(33)15-13-23)35-31(34-29)36(6)45(40,41)19-18-44(8,9)39;1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29;1-17(2)24-22(12-11-20(31)15-21(32)16-23(33)37-4)25(18-7-9-19(27)10-8-18)29-26(28-24)30(3)39(35,36)14-13-38(5,6)34;1-7-30-20(26)17-18(14(2)3)23-21(24-19(17)15-8-10-16(22)11-9-15)25(4)32(28,29)13-12-31(5,6)27;1-5-29-19(26)16-17(13(2)3)23-20(25(4)30(27,28)12-6-11-21)24-18(16)14-7-9-15(22)10-8-14;1-13(2)17-16(12-24)18(14-6-8-15(20)9-7-14)22-19(21-17)23(3)29(26,27)11-10-28(4,5)25;1-5-23-16(21)13-14(10(2)3)19-17(25-24-22-4)20-15(13)11-6-8-12(18)9-7-11;3-1-2-7(4,5)6;1-2-3/h12-17,22,26H,18-21H2,1-11H3;7-21,24,26H,22-23H2,1-6H3;7-12,17,20-21,31-32H,13-16H2,1-6H3;8-11,14H,7,12-13H2,1-6H3;7-10,13H,5-6,11-12H2,1-4H3;6-9,12-13H,10-11H2,1-5H3;6-10H,5H2,1-4H3;1-2H2;1H3/b17-16+;;12-11+;;;;;;/t2*26-;20-,21-;;;;;;/m001....../s1.
What are the key properties of acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 3773.66 g/mol, XLogP of 32.95, 73 rotatable bonds, 2 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 161278202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).