sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide

C228H214BrCl4FN49NaO31S6Sn — CID 159065846

IUPACsodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CCC.CO.Cc1ccc(N)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(NC(=O)c2ccc(N)cc2)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3[nH]ccc3c2)ncn1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cl[Sn]Cl.O=C(Cl)/C=C/CBr.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C37H34N8O4S.C36H33N7O5S.C31H30N8O2.C31H25N7O3S.C24H18N6O4S.C24H20N6O2S.C17H11ClN4O2S.C12H15NO4.C7H8N2O2.C4H4BrClO.C3H8.CH3F.CH4O.2ClH.Na.H2O.Sn/c1-25-11-14-30(42-37(47)26-12-15-29(16-13-26)41-35(46)10-7-18-44(2)3)21-32(25)43-34-22-33(39-24-40-34)28-20-27-17-19-45(36(27)38-23-28)50(48,49)31-8-5-4-6-9-31;1-23-10-13-28(40-34(44)24-11-14-27(15-12-24)41-35(45)48-36(2,3)4)19-30(23)42-32-20-31(38-22-39-32)26-18-25-16-17-43(33(25)37-21-26)49(46,47)29-8-6-5-7-9-29;1-20-6-9-25(37-31(41)21-7-10-24(11-8-21)36-29(40)5-4-14-39(2)3)16-26(20)38-28-17-27(34-19-35-28)23-15-22-12-13-32-30(22)33-18-23;1-20-7-12-25(36-31(39)21-8-10-24(32)11-9-21)16-27(20)37-29-17-28(34-19-35-29)23-15-22-13-14-38(30(22)33-18-23)42(40,41)26-5-3-2-4-6-26;1-16-7-8-19(30(31)32)12-21(16)28-23-13-22(26-15-27-23)18-11-17-9-10-29(24(17)25-14-18)35(33,34)20-5-3-2-4-6-20;1-16-7-8-19(25)12-21(16)29-23-13-22(27-15-28-23)18-11-17-9-10-30(24(17)26-14-18)33(31,32)20-5-3-2-4-6-20;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;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-5-2-3-6(9(10)11)4-7(5)8;5-3-1-2-4(6)7;1-3-2;2*1-2;;;;;/h4-17,19-24H,18H2,1-3H3,(H,41,46)(H,42,47)(H,39,40,43);5-22H,1-4H3,(H,40,44)(H,41,45)(H,38,39,42);4-13,15-19H,14H2,1-3H3,(H,32,33)(H,36,40)(H,37,41)(H,34,35,38);2-19H,32H2,1H3,(H,36,39)(H,34,35,37);2-15H,1H3,(H,26,27,28);2-15H,25H2,1H3,(H,27,28,29);1-11H;4-7H,1-3H3,(H,13,16)(H,14,15);2-4H,8H2,1H3;1-2H,3H2;3H2,1-2H3;1H3;2H,1H3;2*1H;;1H2;/q;;;;;;;;;;;;;;;+1;;+2/p-3/b10-7+;;5-4+;;;;;;;2-1+;;;;;;;;/i;;;;;;;;;;;1D;;;;;;
InChIKeyJZAUBZFBDDUYSF-FNBINWMPSA-K
MW4712.36 g/mol
LogP42.26
Rot. Bonds54

About sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide

sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide (PubChem CID 159065846) has the molecular formula C228H214BrCl4FN49NaO31S6Sn and a molecular weight of 4712.36 g/mol. Its IUPAC name is sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide.

Molecular Properties

Compound Namesodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide
PubChem CID159065846
Molecular FormulaC228H214BrCl4FN49NaO31S6Sn
Molecular Weight4712.36 g/mol
Exact Mass4707.19
IUPAC Namesodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CCC.CO.Cc1ccc(N)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(NC(=O)c2ccc(N)cc2)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3[nH]ccc3c2)ncn1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cl[Sn]Cl.O=C(Cl)/C=C/CBr.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C37H34N8O4S.C36H33N7O5S.C31H30N8O2.C31H25N7O3S.C24H18N6O4S.C24H20N6O2S.C17H11ClN4O2S.C12H15NO4.C7H8N2O2.C4H4BrClO.C3H8.CH3F.CH4O.2ClH.Na.H2O.Sn/c1-25-11-14-30(42-37(47)26-12-15-29(16-13-26)41-35(46)10-7-18-44(2)3)21-32(25)43-34-22-33(39-24-40-34)28-20-27-17-19-45(36(27)38-23-28)50(48,49)31-8-5-4-6-9-31;1-23-10-13-28(40-34(44)24-11-14-27(15-12-24)41-35(45)48-36(2,3)4)19-30(23)42-32-20-31(38-22-39-32)26-18-25-16-17-43(33(25)37-21-26)49(46,47)29-8-6-5-7-9-29;1-20-6-9-25(37-31(41)21-7-10-24(11-8-21)36-29(40)5-4-14-39(2)3)16-26(20)38-28-17-27(34-19-35-28)23-15-22-12-13-32-30(22)33-18-23;1-20-7-12-25(36-31(39)21-8-10-24(32)11-9-21)16-27(20)37-29-17-28(34-19-35-29)23-15-22-13-14-38(30(22)33-18-23)42(40,41)26-5-3-2-4-6-26;1-16-7-8-19(30(31)32)12-21(16)28-23-13-22(26-15-27-23)18-11-17-9-10-29(24(17)25-14-18)35(33,34)20-5-3-2-4-6-20;1-16-7-8-19(25)12-21(16)29-23-13-22(27-15-28-23)18-11-17-9-10-30(24(17)26-14-18)33(31,32)20-5-3-2-4-6-20;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;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-5-2-3-6(9(10)11)4-7(5)8;5-3-1-2-4(6)7;1-3-2;2*1-2;;;;;/h4-17,19-24H,18H2,1-3H3,(H,41,46)(H,42,47)(H,39,40,43);5-22H,1-4H3,(H,40,44)(H,41,45)(H,38,39,42);4-13,15-19H,14H2,1-3H3,(H,32,33)(H,36,40)(H,37,41)(H,34,35,38);2-19H,32H2,1H3,(H,36,39)(H,34,35,37);2-15H,1H3,(H,26,27,28);2-15H,25H2,1H3,(H,27,28,29);1-11H;4-7H,1-3H3,(H,13,16)(H,14,15);2-4H,8H2,1H3;1-2H,3H2;3H2,1-2H3;1H3;2H,1H3;2*1H;;1H2;/q;;;;;;;;;;;;;;;+1;;+2/p-3/b10-7+;;5-4+;;;;;;;2-1+;;;;;;;;/i;;;;;;;;;;;1D;;;;;;
InChIKeyJZAUBZFBDDUYSF-FNBINWMPSA-K
XLogP42.26
TPSA1119.76 Ų
H-Bond Donors20
H-Bond Acceptors68
Rotatable Bonds54
Heavy Atoms322
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004712.36
LogP ≤ 542.26
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1068

Analyze sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide?
The IUPAC name of sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide (CID 159065846) is sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide.
What is the SMILES notation for sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide?
The canonical SMILES for sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CCC.CO.Cc1ccc(N)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(NC(=O)c2ccc(N)cc2)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3[nH]ccc3c2)ncn1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1Nc1cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)ncn1.Cl[Sn]Cl.O=C(Cl)/C=C/CBr.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.[2H]CF.[Na+].[OH-].
What is the InChIKey of sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide?
The InChIKey is JZAUBZFBDDUYSF-FNBINWMPSA-K. The full InChI is InChI=1S/C37H34N8O4S.C36H33N7O5S.C31H30N8O2.C31H25N7O3S.C24H18N6O4S.C24H20N6O2S.C17H11ClN4O2S.C12H15NO4.C7H8N2O2.C4H4BrClO.C3H8.CH3F.CH4O.2ClH.Na.H2O.Sn/c1-25-11-14-30(42-37(47)26-12-15-29(16-13-26)41-35(46)10-7-18-44(2)3)21-32(25)43-34-22-33(39-24-40-34)28-20-27-17-19-45(36(27)38-23-28)50(48,49)31-8-5-4-6-9-31;1-23-10-13-28(40-34(44)24-11-14-27(15-12-24)41-35(45)48-36(2,3)4)19-30(23)42-32-20-31(38-22-39-32)26-18-25-16-17-43(33(25)37-21-26)49(46,47)29-8-6-5-7-9-29;1-20-6-9-25(37-31(41)21-7-10-24(11-8-21)36-29(40)5-4-14-39(2)3)16-26(20)38-28-17-27(34-19-35-28)23-15-22-12-13-32-30(22)33-18-23;1-20-7-12-25(36-31(39)21-8-10-24(32)11-9-21)16-27(20)37-29-17-28(34-19-35-29)23-15-22-13-14-38(30(22)33-18-23)42(40,41)26-5-3-2-4-6-26;1-16-7-8-19(30(31)32)12-21(16)28-23-13-22(26-15-27-23)18-11-17-9-10-29(24(17)25-14-18)35(33,34)20-5-3-2-4-6-20;1-16-7-8-19(25)12-21(16)29-23-13-22(27-15-28-23)18-11-17-9-10-30(24(17)26-14-18)33(31,32)20-5-3-2-4-6-20;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;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-5-2-3-6(9(10)11)4-7(5)8;5-3-1-2-4(6)7;1-3-2;2*1-2;;;;;/h4-17,19-24H,18H2,1-3H3,(H,41,46)(H,42,47)(H,39,40,43);5-22H,1-4H3,(H,40,44)(H,41,45)(H,38,39,42);4-13,15-19H,14H2,1-3H3,(H,32,33)(H,36,40)(H,37,41)(H,34,35,38);2-19H,32H2,1H3,(H,36,39)(H,34,35,37);2-15H,1H3,(H,26,27,28);2-15H,25H2,1H3,(H,27,28,29);1-11H;4-7H,1-3H3,(H,13,16)(H,14,15);2-4H,8H2,1H3;1-2H,3H2;3H2,1-2H3;1H3;2H,1H3;2*1H;;1H2;/q;;;;;;;;;;;;;;;+1;;+2/p-3/b10-7+;;5-4+;;;;;;;2-1+;;;;;;;;/i;;;;;;;;;;;1D;;;;;;.
What are the key properties of sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide?
sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide has a molecular weight of 4712.36 g/mol, XLogP of 42.26, 54 rotatable bonds, 20 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]-4-methylbenzene-1,3-diamine;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[4-[[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-4-methylphenyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;dichlorotin;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;methanol;2-methyl-5-nitroaniline;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;propane;hydroxide is sourced from PubChem (CID 159065846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).