N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane

C219H236BrCl4N47O27S6Sn — CID 157290130

IUPACN-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane
SMILESC.CC(C)(C)OC(=O)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.CCC.CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Cc3cc(-c4cnc5c(c4)C=CC5)ncn3)C2)c1.CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)c1.Cl[Sn]Cl.Nc1cccc(NC(=O)N2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)c1.Nc1cccc([N+](=O)[O-])c1.O=C(Cl)/C=C/CBr.O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(CC4CCCNC4)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21
InChIInChI=1S/C36H38N8O4S.C31H35N7O2.C30H27N7O5S.C30H29N7O3S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C10H20N2O2.C6H6N2O2.C4H4BrClO.C3H8.CH4.2ClH.Sn/c1-42(2)16-8-14-34(45)40-29-10-6-11-30(21-29)41-36(46)43-17-7-9-26(24-43)19-31-22-33(39-25-38-31)28-20-27-15-18-44(35(27)37-23-28)49(47,48)32-12-4-3-5-13-32;1-37(2)13-6-12-30(39)35-25-9-4-10-26(17-25)36-31(40)38-14-5-7-22(20-38)15-27-18-29(34-21-33-27)24-16-23-8-3-11-28(23)32-19-24;38-30(34-24-7-4-8-26(16-24)37(39)40)35-12-5-6-21(19-35)14-25-17-28(33-20-32-25)23-15-22-11-13-36(29(22)31-18-23)43(41,42)27-9-2-1-3-10-27;31-24-7-4-8-25(16-24)35-30(38)36-12-5-6-21(19-36)14-26-17-28(34-20-33-26)23-15-22-11-13-37(29(22)32-18-23)41(39,40)27-9-2-1-3-10-27;1-28(2,3)37-27(34)32-12-7-8-20(18-32)14-23-16-25(31-19-30-23)22-15-21-11-13-33(26(21)29-17-22)38(35,36)24-9-5-4-6-10-24;29-31(30,21-6-2-1-3-7-21)28-10-8-18-12-19(15-25-23(18)28)22-13-20(26-16-27-22)11-17-5-4-9-24-14-17;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;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;7-5-2-1-3-6(4-5)8(9)10;5-3-1-2-4(6)7;1-3-2;;;;/h3-6,8,10-15,18,20-23,25-26H,7,9,16-17,19,24H2,1-2H3,(H,40,45)(H,41,46);3-4,6,8-10,12,16-19,21-22H,5,7,11,13-15,20H2,1-2H3,(H,35,39)(H,36,40);1-4,7-11,13,15-18,20-21H,5-6,12,14,19H2,(H,34,38);1-4,7-11,13,15-18,20-21H,5-6,12,14,19,31H2,(H,35,38);4-6,9-11,13,15-17,19-20H,7-8,12,14,18H2,1-3H3;1-3,6-8,10,12-13,15-17,24H,4-5,9,11,14H2;1-11H;8H,4-7,11H2,1-3H3;1-4H,7H2;1-2H,3H2;3H2,1-2H3;1H4;2*1H;/q;;;;;;;;;;;;;;+2/p-2/b14-8+;12-6+;;;;;;;;2-1+;;;;;
InChIKeyBARXBDYRDRDNTO-HMBQIBOFSA-L
MW4491.43 g/mol
LogP38.70
Rot. Bonds47

About N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane

N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane (PubChem CID 157290130) has the molecular formula C219H236BrCl4N47O27S6Sn and a molecular weight of 4491.43 g/mol. Its IUPAC name is N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane.

Molecular Properties

Compound NameN-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane
PubChem CID157290130
Molecular FormulaC219H236BrCl4N47O27S6Sn
Molecular Weight4491.43 g/mol
Exact Mass4486.38
IUPAC NameN-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane
SMILESC.CC(C)(C)OC(=O)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.CCC.CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Cc3cc(-c4cnc5c(c4)C=CC5)ncn3)C2)c1.CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)c1.Cl[Sn]Cl.Nc1cccc(NC(=O)N2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)c1.Nc1cccc([N+](=O)[O-])c1.O=C(Cl)/C=C/CBr.O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(CC4CCCNC4)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21
InChIInChI=1S/C36H38N8O4S.C31H35N7O2.C30H27N7O5S.C30H29N7O3S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C10H20N2O2.C6H6N2O2.C4H4BrClO.C3H8.CH4.2ClH.Sn/c1-42(2)16-8-14-34(45)40-29-10-6-11-30(21-29)41-36(46)43-17-7-9-26(24-43)19-31-22-33(39-25-38-31)28-20-27-15-18-44(35(27)37-23-28)49(47,48)32-12-4-3-5-13-32;1-37(2)13-6-12-30(39)35-25-9-4-10-26(17-25)36-31(40)38-14-5-7-22(20-38)15-27-18-29(34-21-33-27)24-16-23-8-3-11-28(23)32-19-24;38-30(34-24-7-4-8-26(16-24)37(39)40)35-12-5-6-21(19-35)14-25-17-28(33-20-32-25)23-15-22-11-13-36(29(22)31-18-23)43(41,42)27-9-2-1-3-10-27;31-24-7-4-8-25(16-24)35-30(38)36-12-5-6-21(19-36)14-26-17-28(34-20-33-26)23-15-22-11-13-37(29(22)32-18-23)41(39,40)27-9-2-1-3-10-27;1-28(2,3)37-27(34)32-12-7-8-20(18-32)14-23-16-25(31-19-30-23)22-15-21-11-13-33(26(21)29-17-22)38(35,36)24-9-5-4-6-10-24;29-31(30,21-6-2-1-3-7-21)28-10-8-18-12-19(15-25-23(18)28)22-13-20(26-16-27-22)11-17-5-4-9-24-14-17;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;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;7-5-2-1-3-6(4-5)8(9)10;5-3-1-2-4(6)7;1-3-2;;;;/h3-6,8,10-15,18,20-23,25-26H,7,9,16-17,19,24H2,1-2H3,(H,40,45)(H,41,46);3-4,6,8-10,12,16-19,21-22H,5,7,11,13-15,20H2,1-2H3,(H,35,39)(H,36,40);1-4,7-11,13,15-18,20-21H,5-6,12,14,19H2,(H,34,38);1-4,7-11,13,15-18,20-21H,5-6,12,14,19,31H2,(H,35,38);4-6,9-11,13,15-17,19-20H,7-8,12,14,18H2,1-3H3;1-3,6-8,10,12-13,15-17,24H,4-5,9,11,14H2;1-11H;8H,4-7,11H2,1-3H3;1-4H,7H2;1-2H,3H2;3H2,1-2H3;1H4;2*1H;/q;;;;;;;;;;;;;;+2/p-2/b14-8+;12-6+;;;;;;;;2-1+;;;;;
InChIKeyBARXBDYRDRDNTO-HMBQIBOFSA-L
XLogP38.70
TPSA951.67 Ų
H-Bond Donors10
H-Bond Acceptors60
Rotatable Bonds47
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004491.43
LogP ≤ 538.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1060

Analyze N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane?
The IUPAC name of N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane (CID 157290130) is N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane.
What is the SMILES notation for N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane?
The canonical SMILES for N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane is C.CC(C)(C)OC(=O)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.CCC.CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Cc3cc(-c4cnc5c(c4)C=CC5)ncn3)C2)c1.CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)c1.Cl[Sn]Cl.Nc1cccc(NC(=O)N2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)c1.Nc1cccc([N+](=O)[O-])c1.O=C(Cl)/C=C/CBr.O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(CC4CCCNC4)ncn3)cnc21.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.
What is the InChIKey of N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane?
The InChIKey is BARXBDYRDRDNTO-HMBQIBOFSA-L. The full InChI is InChI=1S/C36H38N8O4S.C31H35N7O2.C30H27N7O5S.C30H29N7O3S.C28H31N5O4S.C23H23N5O2S.C17H11ClN4O2S.C10H20N2O2.C6H6N2O2.C4H4BrClO.C3H8.CH4.2ClH.Sn/c1-42(2)16-8-14-34(45)40-29-10-6-11-30(21-29)41-36(46)43-17-7-9-26(24-43)19-31-22-33(39-25-38-31)28-20-27-15-18-44(35(27)37-23-28)49(47,48)32-12-4-3-5-13-32;1-37(2)13-6-12-30(39)35-25-9-4-10-26(17-25)36-31(40)38-14-5-7-22(20-38)15-27-18-29(34-21-33-27)24-16-23-8-3-11-28(23)32-19-24;38-30(34-24-7-4-8-26(16-24)37(39)40)35-12-5-6-21(19-35)14-25-17-28(33-20-32-25)23-15-22-11-13-36(29(22)31-18-23)43(41,42)27-9-2-1-3-10-27;31-24-7-4-8-25(16-24)35-30(38)36-12-5-6-21(19-36)14-26-17-28(34-20-33-26)23-15-22-11-13-37(29(22)32-18-23)41(39,40)27-9-2-1-3-10-27;1-28(2,3)37-27(34)32-12-7-8-20(18-32)14-23-16-25(31-19-30-23)22-15-21-11-13-33(26(21)29-17-22)38(35,36)24-9-5-4-6-10-24;29-31(30,21-6-2-1-3-7-21)28-10-8-18-12-19(15-25-23(18)28)22-13-20(26-16-27-22)11-17-5-4-9-24-14-17;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;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;7-5-2-1-3-6(4-5)8(9)10;5-3-1-2-4(6)7;1-3-2;;;;/h3-6,8,10-15,18,20-23,25-26H,7,9,16-17,19,24H2,1-2H3,(H,40,45)(H,41,46);3-4,6,8-10,12,16-19,21-22H,5,7,11,13-15,20H2,1-2H3,(H,35,39)(H,36,40);1-4,7-11,13,15-18,20-21H,5-6,12,14,19H2,(H,34,38);1-4,7-11,13,15-18,20-21H,5-6,12,14,19,31H2,(H,35,38);4-6,9-11,13,15-17,19-20H,7-8,12,14,18H2,1-3H3;1-3,6-8,10,12-13,15-17,24H,4-5,9,11,14H2;1-11H;8H,4-7,11H2,1-3H3;1-4H,7H2;1-2H,3H2;3H2,1-2H3;1H4;2*1H;/q;;;;;;;;;;;;;;+2/p-2/b14-8+;12-6+;;;;;;;;2-1+;;;;;.
What are the key properties of N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane?
N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane has a molecular weight of 4491.43 g/mol, XLogP of 38.70, 47 rotatable bonds, 10 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]-N-(3-nitrophenyl)piperidine-1-carboxamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-[[6-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]methyl]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide;dichlorotin;methane;3-nitroaniline;propane is sourced from PubChem (CID 157290130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).