7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane

C274H359BrCl8F6N46O37S14 — CID 158838211

IUPAC7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane
SMILESC=C(F)C(=O)O.CC.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2c(c(=O)[nH]1)CCN(c1cccc3cccc(Cl)c13)C2.CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(c1cccc3cccc(Cl)c13)C2.COc1nc(Cl)nc2c1CCN(Cc1ccccc1)C2.COc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc2c1CCN(Cc1ccccc1)C2.COc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc2c1CCN(c1cccc3cccc(Cl)c13)C2.COc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc2c1CCNC2.Clc1cccc2cccc(Br)c12.S.S.S.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCNC1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C36H41ClFN7O4.C34H41ClN6O3.C31H33ClFN7O2.C28H30ClF3N4O6S.C28H33ClN4O4.C27H31ClN4O4.C25H34N4O4.C18H28N4O4.C15H16ClN3O.C10H6BrCl.C10H19NO3.C7H12N2.C3H3FO2.C2H6.13H2S/c1-23(38)33(46)44-18-17-43(20-26(44)19-39-5)32-27-14-16-42(30-13-7-10-24-9-6-12-28(37)31(24)30)21-29(27)40-34(41-32)48-22-25-11-8-15-45(25)35(47)49-36(2,3)4;1-34(2,3)44-33(42)41-17-8-12-25(41)22-43-32-37-28-21-39(29-14-6-11-24-10-5-13-27(35)30(24)29)18-15-26(28)31(38-32)40-16-7-9-23(20-40)19-36-4;1-20(33)30(41)40-15-14-39(17-23(40)16-34-2)29-24-11-13-38(27-10-4-7-21-6-3-9-25(32)28(21)27)18-26(24)36-31(37-29)42-19-22-8-5-12-35-22;1-27(2,3)41-26(37)36-13-6-9-18(36)16-40-25-33-21-15-35(22-11-5-8-17-7-4-10-20(29)23(17)22)14-12-19(21)24(34-25)42-43(38,39)28(30,31)32;1-28(2,3)37-27(34)33-14-7-10-19(33)17-36-26-30-22-16-32(15-13-20(22)25(31-26)35-4)23-12-6-9-18-8-5-11-21(29)24(18)23;1-27(2,3)36-26(34)32-13-6-9-18(32)16-35-25-29-21-15-31(14-12-19(21)24(33)30-25)22-11-5-8-17-7-4-10-20(28)23(17)22;1-25(2,3)33-24(30)29-13-8-11-19(29)17-32-23-26-21-16-28(15-18-9-6-5-7-10-18)14-12-20(21)22(27-23)31-4;1-18(2,3)26-17(23)22-9-5-6-12(22)11-25-16-20-14-10-19-8-7-13(14)15(21-16)24-4;1-20-14-12-7-8-19(9-11-5-3-2-4-6-11)10-13(12)17-15(16)18-14;11-8-5-1-3-7-4-2-6-9(12)10(7)8;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-8-5-7-3-2-4-9-6-7;1-2(4)3(5)6;1-2;;;;;;;;;;;;;/h6-7,9-10,12-13,25-26H,1,8,11,14-22H2,2-4H3;5-6,10-11,13-14,23,25H,7-9,12,15-22H2,1-3H3;3-4,6-7,9-10,22-23,35H,1,5,8,11-19H2;4-5,7-8,10-11,18H,6,9,12-16H2,1-3H3;5-6,8-9,11-12,19H,7,10,13-17H2,1-4H3;4-5,7-8,10-11,18H,6,9,12-16H2,1-3H3,(H,29,30,33);5-7,9-10,19H,8,11-17H2,1-4H3;12,19H,5-11H2,1-4H3;2-6H,7-10H2,1H3;1-6H;8,12H,4-7H2,1-3H3;7,9H,2-6H2;1H2,(H,5,6);1-2H3;13*1H2/t25-,26-;23-,25-;22-,23-;18-;19-;18-;19-;12-;;;8-;7-;;;;;;;;;;;;;;;/m00000000..00.............../s1
InChIKeyIXXCLBQZWZSEQO-XMHUQLDRSA-N
MW5815.63 g/mol
LogP51.62
Rot. Bonds51

About 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane

7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane (PubChem CID 158838211) has the molecular formula C274H359BrCl8F6N46O37S14 and a molecular weight of 5815.63 g/mol. Its IUPAC name is 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane.

Molecular Properties

Compound Name7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane
PubChem CID158838211
Molecular FormulaC274H359BrCl8F6N46O37S14
Molecular Weight5815.63 g/mol
Exact Mass5806.03
IUPAC Name7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane
SMILESC=C(F)C(=O)O.CC.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2c(c(=O)[nH]1)CCN(c1cccc3cccc(Cl)c13)C2.CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(c1cccc3cccc(Cl)c13)C2.COc1nc(Cl)nc2c1CCN(Cc1ccccc1)C2.COc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc2c1CCN(Cc1ccccc1)C2.COc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc2c1CCN(c1cccc3cccc(Cl)c13)C2.COc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc2c1CCNC2.Clc1cccc2cccc(Br)c12.S.S.S.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCNC1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C36H41ClFN7O4.C34H41ClN6O3.C31H33ClFN7O2.C28H30ClF3N4O6S.C28H33ClN4O4.C27H31ClN4O4.C25H34N4O4.C18H28N4O4.C15H16ClN3O.C10H6BrCl.C10H19NO3.C7H12N2.C3H3FO2.C2H6.13H2S/c1-23(38)33(46)44-18-17-43(20-26(44)19-39-5)32-27-14-16-42(30-13-7-10-24-9-6-12-28(37)31(24)30)21-29(27)40-34(41-32)48-22-25-11-8-15-45(25)35(47)49-36(2,3)4;1-34(2,3)44-33(42)41-17-8-12-25(41)22-43-32-37-28-21-39(29-14-6-11-24-10-5-13-27(35)30(24)29)18-15-26(28)31(38-32)40-16-7-9-23(20-40)19-36-4;1-20(33)30(41)40-15-14-39(17-23(40)16-34-2)29-24-11-13-38(27-10-4-7-21-6-3-9-25(32)28(21)27)18-26(24)36-31(37-29)42-19-22-8-5-12-35-22;1-27(2,3)41-26(37)36-13-6-9-18(36)16-40-25-33-21-15-35(22-11-5-8-17-7-4-10-20(29)23(17)22)14-12-19(21)24(34-25)42-43(38,39)28(30,31)32;1-28(2,3)37-27(34)33-14-7-10-19(33)17-36-26-30-22-16-32(15-13-20(22)25(31-26)35-4)23-12-6-9-18-8-5-11-21(29)24(18)23;1-27(2,3)36-26(34)32-13-6-9-18(32)16-35-25-29-21-15-31(14-12-19(21)24(33)30-25)22-11-5-8-17-7-4-10-20(28)23(17)22;1-25(2,3)33-24(30)29-13-8-11-19(29)17-32-23-26-21-16-28(15-18-9-6-5-7-10-18)14-12-20(21)22(27-23)31-4;1-18(2,3)26-17(23)22-9-5-6-12(22)11-25-16-20-14-10-19-8-7-13(14)15(21-16)24-4;1-20-14-12-7-8-19(9-11-5-3-2-4-6-11)10-13(12)17-15(16)18-14;11-8-5-1-3-7-4-2-6-9(12)10(7)8;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-8-5-7-3-2-4-9-6-7;1-2(4)3(5)6;1-2;;;;;;;;;;;;;/h6-7,9-10,12-13,25-26H,1,8,11,14-22H2,2-4H3;5-6,10-11,13-14,23,25H,7-9,12,15-22H2,1-3H3;3-4,6-7,9-10,22-23,35H,1,5,8,11-19H2;4-5,7-8,10-11,18H,6,9,12-16H2,1-3H3;5-6,8-9,11-12,19H,7,10,13-17H2,1-4H3;4-5,7-8,10-11,18H,6,9,12-16H2,1-3H3,(H,29,30,33);5-7,9-10,19H,8,11-17H2,1-4H3;12,19H,5-11H2,1-4H3;2-6H,7-10H2,1H3;1-6H;8,12H,4-7H2,1-3H3;7,9H,2-6H2;1H2,(H,5,6);1-2H3;13*1H2/t25-,26-;23-,25-;22-,23-;18-;19-;18-;19-;12-;;;8-;7-;;;;;;;;;;;;;;;/m00000000..00.............../s1
InChIKeyIXXCLBQZWZSEQO-XMHUQLDRSA-N
XLogP51.62
TPSA829.76 Ų
H-Bond Donors6
H-Bond Acceptors67
Rotatable Bonds51
Heavy Atoms386
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005815.63
LogP ≤ 551.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1067

Analyze 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane?
The IUPAC name of 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane (CID 158838211) is 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane.
What is the SMILES notation for 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane?
The canonical SMILES for 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane is C=C(F)C(=O)O.CC.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2c(c(=O)[nH]1)CCN(c1cccc3cccc(Cl)c13)C2.CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(c1cccc3cccc(Cl)c13)C2.COc1nc(Cl)nc2c1CCN(Cc1ccccc1)C2.COc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc2c1CCN(Cc1ccccc1)C2.COc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc2c1CCN(c1cccc3cccc(Cl)c13)C2.COc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc2c1CCNC2.Clc1cccc2cccc(Br)c12.S.S.S.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCNC1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.
What is the InChIKey of 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane?
The InChIKey is IXXCLBQZWZSEQO-XMHUQLDRSA-N. The full InChI is InChI=1S/C36H41ClFN7O4.C34H41ClN6O3.C31H33ClFN7O2.C28H30ClF3N4O6S.C28H33ClN4O4.C27H31ClN4O4.C25H34N4O4.C18H28N4O4.C15H16ClN3O.C10H6BrCl.C10H19NO3.C7H12N2.C3H3FO2.C2H6.13H2S/c1-23(38)33(46)44-18-17-43(20-26(44)19-39-5)32-27-14-16-42(30-13-7-10-24-9-6-12-28(37)31(24)30)21-29(27)40-34(41-32)48-22-25-11-8-15-45(25)35(47)49-36(2,3)4;1-34(2,3)44-33(42)41-17-8-12-25(41)22-43-32-37-28-21-39(29-14-6-11-24-10-5-13-27(35)30(24)29)18-15-26(28)31(38-32)40-16-7-9-23(20-40)19-36-4;1-20(33)30(41)40-15-14-39(17-23(40)16-34-2)29-24-11-13-38(27-10-4-7-21-6-3-9-25(32)28(21)27)18-26(24)36-31(37-29)42-19-22-8-5-12-35-22;1-27(2,3)41-26(37)36-13-6-9-18(36)16-40-25-33-21-15-35(22-11-5-8-17-7-4-10-20(29)23(17)22)14-12-19(21)24(34-25)42-43(38,39)28(30,31)32;1-28(2,3)37-27(34)33-14-7-10-19(33)17-36-26-30-22-16-32(15-13-20(22)25(31-26)35-4)23-12-6-9-18-8-5-11-21(29)24(18)23;1-27(2,3)36-26(34)32-13-6-9-18(32)16-35-25-29-21-15-31(14-12-19(21)24(33)30-25)22-11-5-8-17-7-4-10-20(28)23(17)22;1-25(2,3)33-24(30)29-13-8-11-19(29)17-32-23-26-21-16-28(15-18-9-6-5-7-10-18)14-12-20(21)22(27-23)31-4;1-18(2,3)26-17(23)22-9-5-6-12(22)11-25-16-20-14-10-19-8-7-13(14)15(21-16)24-4;1-20-14-12-7-8-19(9-11-5-3-2-4-6-11)10-13(12)17-15(16)18-14;11-8-5-1-3-7-4-2-6-9(12)10(7)8;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-8-5-7-3-2-4-9-6-7;1-2(4)3(5)6;1-2;;;;;;;;;;;;;/h6-7,9-10,12-13,25-26H,1,8,11,14-22H2,2-4H3;5-6,10-11,13-14,23,25H,7-9,12,15-22H2,1-3H3;3-4,6-7,9-10,22-23,35H,1,5,8,11-19H2;4-5,7-8,10-11,18H,6,9,12-16H2,1-3H3;5-6,8-9,11-12,19H,7,10,13-17H2,1-4H3;4-5,7-8,10-11,18H,6,9,12-16H2,1-3H3,(H,29,30,33);5-7,9-10,19H,8,11-17H2,1-4H3;12,19H,5-11H2,1-4H3;2-6H,7-10H2,1H3;1-6H;8,12H,4-7H2,1-3H3;7,9H,2-6H2;1H2,(H,5,6);1-2H3;13*1H2/t25-,26-;23-,25-;22-,23-;18-;19-;18-;19-;12-;;;8-;7-;;;;;;;;;;;;;;;/m00000000..00.............../s1.
What are the key properties of 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane?
7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane has a molecular weight of 5815.63 g/mol, XLogP of 51.62, 51 rotatable bonds, 6 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-bromo-8-chloronaphthalene;tert-butyl (2S)-2-[(7-benzyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;2-fluoroprop-2-enoic acid;(3R)-3-(isocyanomethyl)piperidine;sulfane is sourced from PubChem (CID 158838211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).