1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

C330H294B3Br3Cl6N40O34P4PdS8 — CID 159802506

IUPAC1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
SMILESBrc1cnc2c(c1)C=CC2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)OC1(C)C.CCC.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(c4)C=CC5)ncn3)c2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)c1.Clc1cc(Cl)ncn1.Nc1cccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)c1.Nc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1.Nc1cccc(N)c1.O=C(Cc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1)c1cccc([N+](=O)[O-])c1.O=C(Cl)/C=C/CBr.O=C(Cl)c1cccc([N+](=O)[O-])c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(Br)cnc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H34N6O4S.C33H31N5O2.C32H23N5O5S.C32H25N5O3S.C24H19N5O2S.C19H21BN2O4S.4C18H15P.C17H11ClN4O2S.C13H9BrN2O2S.C12H24B2O4.C8H6BrN.C7H4ClNO3.C6H5ClO2S.C6H8N2.C4H4BrClO.C4H2Cl2N2.C3H8.Pd/c1-43(2)17-8-15-37(46)42-32-12-7-11-29(23-32)36(45)21-28-10-6-9-27(19-28)20-33-24-35(41-26-40-33)31-22-30-16-18-44(38(30)39-25-31)49(47,48)34-13-4-3-5-14-34;1-38(2)14-6-13-33(40)37-28-11-4-10-26(19-28)32(39)17-24-8-3-7-23(15-24)16-29-20-31(36-22-35-29)27-18-25-9-5-12-30(25)34-21-27;38-31(24-8-5-9-28(18-24)37(39)40)16-23-7-4-6-22(14-23)15-27-19-30(35-21-34-27)26-17-25-12-13-36(32(25)33-20-26)43(41,42)29-10-2-1-3-11-29;33-27-9-5-8-24(18-27)31(38)16-23-7-4-6-22(14-23)15-28-19-30(36-21-35-28)26-17-25-12-13-37(32(25)34-20-26)41(39,40)29-10-2-1-3-11-29;25-20-6-4-5-17(11-20)12-21-14-23(28-16-27-21)19-13-18-9-10-29(24(18)26-15-19)32(30,31)22-7-2-1-3-8-22;1-18(2)19(3,4)26-20(25-18)15-12-14-10-11-22(17(14)21-13-15)27(23,24)16-8-6-5-7-9-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-16-9-15(20-11-21-16)13-8-12-6-7-22(17(12)19-10-13)25(23,24)14-4-2-1-3-5-14;14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-4-6-2-1-3-8(6)10-5-7;8-7(10)5-2-1-3-6(4-5)9(11)12;7-10(8,9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;5-3-1-2-4(6)7;5-3-1-4(6)8-2-7-3;1-3-2;/h3-16,18-19,22-26H,17,20-21H2,1-2H3,(H,42,46);3-11,13,15,18-22H,12,14,16-17H2,1-2H3,(H,37,40);1-14,17-21H,15-16H2;1-14,17-21H,15-16,33H2;1-11,13-16H,12,25H2;5-13H,1-4H3;4*1-15H;1-11H;1-9H;1-8H3;1-2,4-5H,3H2;1-4H;1-5H;1-4H,7-8H2;1-2H,3H2;1-2H;3H2,1-2H3;/b15-8+;13-6+;;;;;;;;;;;;;;;;2-1+;;;
InChIKeyNJYWJYSRNCCZER-HZQDRBLXSA-N
MW6335.95 g/mol
LogP62.64
Rot. Bonds70

About 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (PubChem CID 159802506) has the molecular formula C330H294B3Br3Cl6N40O34P4PdS8 and a molecular weight of 6335.95 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
PubChem CID159802506
Molecular FormulaC330H294B3Br3Cl6N40O34P4PdS8
Molecular Weight6335.95 g/mol
Exact Mass6325.42
IUPAC Name1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
SMILESBrc1cnc2c(c1)C=CC2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)OC1(C)C.CCC.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(c4)C=CC5)ncn3)c2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)c1.Clc1cc(Cl)ncn1.Nc1cccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)c1.Nc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1.Nc1cccc(N)c1.O=C(Cc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1)c1cccc([N+](=O)[O-])c1.O=C(Cl)/C=C/CBr.O=C(Cl)c1cccc([N+](=O)[O-])c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(Br)cnc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H34N6O4S.C33H31N5O2.C32H23N5O5S.C32H25N5O3S.C24H19N5O2S.C19H21BN2O4S.4C18H15P.C17H11ClN4O2S.C13H9BrN2O2S.C12H24B2O4.C8H6BrN.C7H4ClNO3.C6H5ClO2S.C6H8N2.C4H4BrClO.C4H2Cl2N2.C3H8.Pd/c1-43(2)17-8-15-37(46)42-32-12-7-11-29(23-32)36(45)21-28-10-6-9-27(19-28)20-33-24-35(41-26-40-33)31-22-30-16-18-44(38(30)39-25-31)49(47,48)34-13-4-3-5-14-34;1-38(2)14-6-13-33(40)37-28-11-4-10-26(19-28)32(39)17-24-8-3-7-23(15-24)16-29-20-31(36-22-35-29)27-18-25-9-5-12-30(25)34-21-27;38-31(24-8-5-9-28(18-24)37(39)40)16-23-7-4-6-22(14-23)15-27-19-30(35-21-34-27)26-17-25-12-13-36(32(25)33-20-26)43(41,42)29-10-2-1-3-11-29;33-27-9-5-8-24(18-27)31(38)16-23-7-4-6-22(14-23)15-28-19-30(36-21-35-28)26-17-25-12-13-37(32(25)34-20-26)41(39,40)29-10-2-1-3-11-29;25-20-6-4-5-17(11-20)12-21-14-23(28-16-27-21)19-13-18-9-10-29(24(18)26-15-19)32(30,31)22-7-2-1-3-8-22;1-18(2)19(3,4)26-20(25-18)15-12-14-10-11-22(17(14)21-13-15)27(23,24)16-8-6-5-7-9-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-16-9-15(20-11-21-16)13-8-12-6-7-22(17(12)19-10-13)25(23,24)14-4-2-1-3-5-14;14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-4-6-2-1-3-8(6)10-5-7;8-7(10)5-2-1-3-6(4-5)9(11)12;7-10(8,9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;5-3-1-2-4(6)7;5-3-1-4(6)8-2-7-3;1-3-2;/h3-16,18-19,22-26H,17,20-21H2,1-2H3,(H,42,46);3-11,13,15,18-22H,12,14,16-17H2,1-2H3,(H,37,40);1-14,17-21H,15-16H2;1-14,17-21H,15-16,33H2;1-11,13-16H,12,25H2;5-13H,1-4H3;4*1-15H;1-11H;1-9H;1-8H3;1-2,4-5H,3H2;1-4H;1-5H;1-4H,7-8H2;1-2H,3H2;1-2H;3H2,1-2H3;/b15-8+;13-6+;;;;;;;;;;;;;;;;2-1+;;;
InChIKeyNJYWJYSRNCCZER-HZQDRBLXSA-N
XLogP62.64
TPSA1016.94 Ų
H-Bond Donors6
H-Bond Acceptors70
Rotatable Bonds70
Heavy Atoms429
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006335.95
LogP ≤ 562.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1070

Analyze 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) with MolForge

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What is the IUPAC name of 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?
The IUPAC name of 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (CID 159802506) is 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).
What is the SMILES notation for 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?
The canonical SMILES for 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is Brc1cnc2c(c1)C=CC2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)OC1(C)C.CCC.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(c4)C=CC5)ncn3)c2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)c1.Clc1cc(Cl)ncn1.Nc1cccc(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)c1.Nc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1.Nc1cccc(N)c1.O=C(Cc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1)c1cccc([N+](=O)[O-])c1.O=C(Cl)/C=C/CBr.O=C(Cl)c1cccc([N+](=O)[O-])c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(Br)cnc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?
The InChIKey is NJYWJYSRNCCZER-HZQDRBLXSA-N. The full InChI is InChI=1S/C38H34N6O4S.C33H31N5O2.C32H23N5O5S.C32H25N5O3S.C24H19N5O2S.C19H21BN2O4S.4C18H15P.C17H11ClN4O2S.C13H9BrN2O2S.C12H24B2O4.C8H6BrN.C7H4ClNO3.C6H5ClO2S.C6H8N2.C4H4BrClO.C4H2Cl2N2.C3H8.Pd/c1-43(2)17-8-15-37(46)42-32-12-7-11-29(23-32)36(45)21-28-10-6-9-27(19-28)20-33-24-35(41-26-40-33)31-22-30-16-18-44(38(30)39-25-31)49(47,48)34-13-4-3-5-14-34;1-38(2)14-6-13-33(40)37-28-11-4-10-26(19-28)32(39)17-24-8-3-7-23(15-24)16-29-20-31(36-22-35-29)27-18-25-9-5-12-30(25)34-21-27;38-31(24-8-5-9-28(18-24)37(39)40)16-23-7-4-6-22(14-23)15-27-19-30(35-21-34-27)26-17-25-12-13-36(32(25)33-20-26)43(41,42)29-10-2-1-3-11-29;33-27-9-5-8-24(18-27)31(38)16-23-7-4-6-22(14-23)15-28-19-30(36-21-35-28)26-17-25-12-13-37(32(25)34-20-26)41(39,40)29-10-2-1-3-11-29;25-20-6-4-5-17(11-20)12-21-14-23(28-16-27-21)19-13-18-9-10-29(24(18)26-15-19)32(30,31)22-7-2-1-3-8-22;1-18(2)19(3,4)26-20(25-18)15-12-14-10-11-22(17(14)21-13-15)27(23,24)16-8-6-5-7-9-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-16-9-15(20-11-21-16)13-8-12-6-7-22(17(12)19-10-13)25(23,24)14-4-2-1-3-5-14;14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-4-6-2-1-3-8(6)10-5-7;8-7(10)5-2-1-3-6(4-5)9(11)12;7-10(8,9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;5-3-1-2-4(6)7;5-3-1-4(6)8-2-7-3;1-3-2;/h3-16,18-19,22-26H,17,20-21H2,1-2H3,(H,42,46);3-11,13,15,18-22H,12,14,16-17H2,1-2H3,(H,37,40);1-14,17-21H,15-16H2;1-14,17-21H,15-16,33H2;1-11,13-16H,12,25H2;5-13H,1-4H3;4*1-15H;1-11H;1-9H;1-8H3;1-2,4-5H,3H2;1-4H;1-5H;1-4H,7-8H2;1-2H,3H2;1-2H;3H2,1-2H3;/b15-8+;13-6+;;;;;;;;;;;;;;;;2-1+;;;.
What are the key properties of 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?
1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) has a molecular weight of 6335.95 g/mol, XLogP of 62.64, 70 rotatable bonds, 6 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;benzene-1,3-diamine;1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]aniline;(E)-N-[3-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]-1-(3-nitrophenyl)ethanone;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(E)-4-bromobut-2-enoyl chloride;3-bromo-7H-cyclopenta[b]pyridine;(E)-N-[3-[2-[3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]-4-(dimethylamino)but-2-enamide;4,6-dichloropyrimidine;3-nitrobenzoyl chloride;palladium;propane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159802506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).