pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane

C313H427BrF6N58O37S20 — CID 158108155

IUPACpentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane
SMILESC=C(F)C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CSc1nc(N)c2c(n1)CN(C(=O)OC(C)(C)C)CC2.CSc1nc(N)c2c(n1)CN(c1cccc3cccc(C)c13)CC2.CSc1nc(N)c2c(n1)CNCC2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.Cc1cccc2cccc(Br)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C(=O)OC(C)(C)C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C(=O)OC(C)(C)C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C(=O)OC(C)(C)C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(S(C)=O)nc4C3)c12.S.S.S.S.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)C(=C)F.[C-]#[N+]C[C@@H](C)N(CC)C(=O)C(=C)F.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CNCCN1C(=O)OCc1ccccc1
InChIInChI=1S/3C28H35N5O3.C23H27N5O.C19H20N4OS.C19H20N4S.C14H18F3N3O5S2.C14H17N3O2.5C14H18N2O2.C13H20N4O2S.C11H9Br.C10H19NO3.2C9H13FN2O.C8H12N4S.C7H13N.C3H3FO2.14H2S/c3*1-18-8-5-9-19-10-6-12-23(24(18)19)32-15-13-21-22(16-32)30-26(31-25(21)29)35-17-20-11-7-14-33(20)27(34)36-28(2,3)4;1-15-5-2-6-16-7-3-9-20(21(15)16)28-12-10-18-19(13-28)26-23(27-22(18)24)29-14-17-8-4-11-25-17;1-12-5-3-6-13-7-4-8-16(17(12)13)23-10-9-14-15(11-23)21-19(25(2)24)22-18(14)20;1-12-5-3-6-13-7-4-8-16(17(12)13)23-10-9-14-15(11-23)21-19(24-2)22-18(14)20;1-13(2,3)24-12(21)20-6-5-8-9(7-20)18-11(26-4)19-10(8)25-27(22,23)14(15,16)17;1-15-9-13-10-16-7-8-17(13)14(18)19-11-12-5-3-2-4-6-12;5*1-4-16(12(2)10-15-3)14(17)18-11-13-8-6-5-7-9-13;1-13(2,3)19-12(18)17-6-5-8-9(7-17)15-11(20-4)16-10(8)14;1-8-4-2-5-9-6-3-7-10(12)11(8)9;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;2*1-5-12(7(2)6-11-4)9(13)8(3)10;1-13-8-11-6-4-10-3-2-5(6)7(9)12-8;1-4-5-7(2)6-8-3;1-2(4)3(5)6;;;;;;;;;;;;;;/h3*5-6,8-10,12,20H,7,11,13-17H2,1-4H3,(H2,29,30,31);2-3,5-7,9,17,25H,4,8,10-14H2,1H3,(H2,24,26,27);3-8H,9-11H2,1-2H3,(H2,20,21,22);3-8H,9-11H2,1-2H3,(H2,20,21,22);5-7H2,1-4H3;2-6,13,16H,7-11H2;5*5-9,12H,4,10-11H2,1-2H3;5-7H2,1-4H3,(H2,14,15,16);2-7H,1H3;8,12H,4-7H2,1-3H3;2*7H,3,5-6H2,1-2H3;10H,2-4H2,1H3,(H2,9,11,12);7H,4-6H2,1-2H3;1H2,(H,5,6);14*1H2/t3*20-;17-;;;;13-;5*12-;;;8-;2*7-;;7-;;;;;;;;;;;;;;;/m0000...011111..011.0.............../s1
InChIKeyFQBYHXIMZCCKAU-XQDSLGPPSA-N
MW6429.46 g/mol
LogP58.94
Rot. Bonds66

About pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane

pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane (PubChem CID 158108155) has the molecular formula C313H427BrF6N58O37S20 and a molecular weight of 6429.46 g/mol. Its IUPAC name is pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane.

Molecular Properties

Compound Namepentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane
PubChem CID158108155
Molecular FormulaC313H427BrF6N58O37S20
Molecular Weight6429.46 g/mol
Exact Mass6422.68
IUPAC Namepentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane
SMILESC=C(F)C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CSc1nc(N)c2c(n1)CN(C(=O)OC(C)(C)C)CC2.CSc1nc(N)c2c(n1)CN(c1cccc3cccc(C)c13)CC2.CSc1nc(N)c2c(n1)CNCC2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.Cc1cccc2cccc(Br)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C(=O)OC(C)(C)C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C(=O)OC(C)(C)C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C(=O)OC(C)(C)C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(S(C)=O)nc4C3)c12.S.S.S.S.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)C(=C)F.[C-]#[N+]C[C@@H](C)N(CC)C(=O)C(=C)F.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CNCCN1C(=O)OCc1ccccc1
InChIInChI=1S/3C28H35N5O3.C23H27N5O.C19H20N4OS.C19H20N4S.C14H18F3N3O5S2.C14H17N3O2.5C14H18N2O2.C13H20N4O2S.C11H9Br.C10H19NO3.2C9H13FN2O.C8H12N4S.C7H13N.C3H3FO2.14H2S/c3*1-18-8-5-9-19-10-6-12-23(24(18)19)32-15-13-21-22(16-32)30-26(31-25(21)29)35-17-20-11-7-14-33(20)27(34)36-28(2,3)4;1-15-5-2-6-16-7-3-9-20(21(15)16)28-12-10-18-19(13-28)26-23(27-22(18)24)29-14-17-8-4-11-25-17;1-12-5-3-6-13-7-4-8-16(17(12)13)23-10-9-14-15(11-23)21-19(25(2)24)22-18(14)20;1-12-5-3-6-13-7-4-8-16(17(12)13)23-10-9-14-15(11-23)21-19(24-2)22-18(14)20;1-13(2,3)24-12(21)20-6-5-8-9(7-20)18-11(26-4)19-10(8)25-27(22,23)14(15,16)17;1-15-9-13-10-16-7-8-17(13)14(18)19-11-12-5-3-2-4-6-12;5*1-4-16(12(2)10-15-3)14(17)18-11-13-8-6-5-7-9-13;1-13(2,3)19-12(18)17-6-5-8-9(7-17)15-11(20-4)16-10(8)14;1-8-4-2-5-9-6-3-7-10(12)11(8)9;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;2*1-5-12(7(2)6-11-4)9(13)8(3)10;1-13-8-11-6-4-10-3-2-5(6)7(9)12-8;1-4-5-7(2)6-8-3;1-2(4)3(5)6;;;;;;;;;;;;;;/h3*5-6,8-10,12,20H,7,11,13-17H2,1-4H3,(H2,29,30,31);2-3,5-7,9,17,25H,4,8,10-14H2,1H3,(H2,24,26,27);3-8H,9-11H2,1-2H3,(H2,20,21,22);3-8H,9-11H2,1-2H3,(H2,20,21,22);5-7H2,1-4H3;2-6,13,16H,7-11H2;5*5-9,12H,4,10-11H2,1-2H3;5-7H2,1-4H3,(H2,14,15,16);2-7H,1H3;8,12H,4-7H2,1-3H3;2*7H,3,5-6H2,1-2H3;10H,2-4H2,1H3,(H2,9,11,12);7H,4-6H2,1-2H3;1H2,(H,5,6);14*1H2/t3*20-;17-;;;;13-;5*12-;;;8-;2*7-;;7-;;;;;;;;;;;;;;;/m0000...011111..011.0.............../s1
InChIKeyFQBYHXIMZCCKAU-XQDSLGPPSA-N
XLogP58.94
TPSA1084.94 Ų
H-Bond Donors13
H-Bond Acceptors75
Rotatable Bonds66
Heavy Atoms435
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006429.46
LogP ≤ 558.94
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1075

Analyze pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane with MolForge

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What is the IUPAC name of pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?
The IUPAC name of pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane (CID 158108155) is pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane.
What is the SMILES notation for pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?
The canonical SMILES for pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane is C=C(F)C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CSc1nc(N)c2c(n1)CN(C(=O)OC(C)(C)C)CC2.CSc1nc(N)c2c(n1)CN(c1cccc3cccc(C)c13)CC2.CSc1nc(N)c2c(n1)CNCC2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.Cc1cccc2cccc(Br)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C(=O)OC(C)(C)C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C(=O)OC(C)(C)C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C(=O)OC(C)(C)C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(S(C)=O)nc4C3)c12.S.S.S.S.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)C(=C)F.[C-]#[N+]C[C@@H](C)N(CC)C(=O)C(=C)F.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CNCCN1C(=O)OCc1ccccc1.
What is the InChIKey of pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?
The InChIKey is FQBYHXIMZCCKAU-XQDSLGPPSA-N. The full InChI is InChI=1S/3C28H35N5O3.C23H27N5O.C19H20N4OS.C19H20N4S.C14H18F3N3O5S2.C14H17N3O2.5C14H18N2O2.C13H20N4O2S.C11H9Br.C10H19NO3.2C9H13FN2O.C8H12N4S.C7H13N.C3H3FO2.14H2S/c3*1-18-8-5-9-19-10-6-12-23(24(18)19)32-15-13-21-22(16-32)30-26(31-25(21)29)35-17-20-11-7-14-33(20)27(34)36-28(2,3)4;1-15-5-2-6-16-7-3-9-20(21(15)16)28-12-10-18-19(13-28)26-23(27-22(18)24)29-14-17-8-4-11-25-17;1-12-5-3-6-13-7-4-8-16(17(12)13)23-10-9-14-15(11-23)21-19(25(2)24)22-18(14)20;1-12-5-3-6-13-7-4-8-16(17(12)13)23-10-9-14-15(11-23)21-19(24-2)22-18(14)20;1-13(2,3)24-12(21)20-6-5-8-9(7-20)18-11(26-4)19-10(8)25-27(22,23)14(15,16)17;1-15-9-13-10-16-7-8-17(13)14(18)19-11-12-5-3-2-4-6-12;5*1-4-16(12(2)10-15-3)14(17)18-11-13-8-6-5-7-9-13;1-13(2,3)19-12(18)17-6-5-8-9(7-17)15-11(20-4)16-10(8)14;1-8-4-2-5-9-6-3-7-10(12)11(8)9;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;2*1-5-12(7(2)6-11-4)9(13)8(3)10;1-13-8-11-6-4-10-3-2-5(6)7(9)12-8;1-4-5-7(2)6-8-3;1-2(4)3(5)6;;;;;;;;;;;;;;/h3*5-6,8-10,12,20H,7,11,13-17H2,1-4H3,(H2,29,30,31);2-3,5-7,9,17,25H,4,8,10-14H2,1H3,(H2,24,26,27);3-8H,9-11H2,1-2H3,(H2,20,21,22);3-8H,9-11H2,1-2H3,(H2,20,21,22);5-7H2,1-4H3;2-6,13,16H,7-11H2;5*5-9,12H,4,10-11H2,1-2H3;5-7H2,1-4H3,(H2,14,15,16);2-7H,1H3;8,12H,4-7H2,1-3H3;2*7H,3,5-6H2,1-2H3;10H,2-4H2,1H3,(H2,9,11,12);7H,4-6H2,1-2H3;1H2,(H,5,6);14*1H2/t3*20-;17-;;;;13-;5*12-;;;8-;2*7-;;7-;;;;;;;;;;;;;;;/m0000...011111..011.0.............../s1.
What are the key properties of pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?
pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane has a molecular weight of 6429.46 g/mol, XLogP of 58.94, 66 rotatable bonds, 13 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;1-bromo-8-methylnaphthalene;tris(tert-butyl (2S)-2-[[4-amino-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate);tert-butyl 4-amino-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;bis(N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]prop-2-enamide);2-fluoroprop-2-enoic acid;(2S)-1-isocyano-2-methylpentane;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane is sourced from PubChem (CID 158108155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).