4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine

C261H256ClF5N58O22S14 — CID 160748136

IUPAC4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine
SMILESCN(C1CCNCC1)S(=O)(=O)c1ccc(Nc2ncc(/C=C/c3ccc4nc(N)sc4c3)cn2)cc1.Cc1ccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c2cc[nH]c12.Nc1nc2c(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)cccc2s1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)NC5CCCNC5)cc4)nc3)cc2s1.O=C(Nc1ccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)cc1)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)cc2s1)c1cccc(F)c1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc(Cl)c4[nH]ccc34)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc(F)c4[nH]ccc34)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc(-c4cn[nH]c4)c3)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3n[nH]c4ccccc34)cn2)cc1)C1CCNCC1
InChIInChI=1S/C31H28F3N5O3S.C31H27FN6O3S2.C26H26N6O2S.C26H27N5O2S.C25H24ClN5O2S.C25H24FN5O2S.C25H27N7O2S2.C24H25N7O2S2.C24H24N6O2S2.C24H24N6O2S/c32-31(33,34)24-3-1-2-23(18-24)29(40)38-25-8-6-21(7-9-25)4-5-22-19-36-30(37-20-22)39-26-10-12-27(13-11-26)43(41,42)28-14-16-35-17-15-28;32-23-3-1-2-22(17-23)29(39)38-31-37-27-11-6-20(16-28(27)42-31)4-5-21-18-34-30(35-19-21)36-24-7-9-25(10-8-24)43(40,41)26-12-14-33-15-13-26;33-35(34,25-10-12-27-13-11-25)24-8-6-23(7-9-24)32-26-28-15-20(16-29-26)5-4-19-2-1-3-21(14-19)22-17-30-31-18-22;1-18-2-4-20(24-12-15-28-25(18)24)5-3-19-16-29-26(30-17-19)31-21-6-8-22(9-7-21)34(32,33)23-10-13-27-14-11-23;2*26-23-8-3-18(22-11-14-28-24(22)23)2-1-17-15-29-25(30-16-17)31-19-4-6-20(7-5-19)34(32,33)21-9-12-27-13-10-21;1-32(20-10-12-27-13-11-20)36(33,34)21-7-5-19(6-8-21)30-25-28-15-18(16-29-25)3-2-17-4-9-22-23(14-17)35-24(26)31-22;25-23-30-21-10-5-16(12-22(21)34-23)3-4-17-13-27-24(28-14-17)29-18-6-8-20(9-7-18)35(32,33)31-19-2-1-11-26-15-19;25-23-30-22-17(2-1-3-21(22)33-23)5-4-16-14-27-24(28-15-16)29-18-6-8-19(9-7-18)34(31,32)20-10-12-26-13-11-20;31-33(32,20-11-13-25-14-12-20)19-8-6-18(7-9-19)28-24-26-15-17(16-27-24)5-10-23-21-3-1-2-4-22(21)29-30-23/h1-13,18-20,28,35H,14-17H2,(H,38,40)(H,36,37,39);1-11,16-19,26,33H,12-15H2,(H,34,35,36)(H,37,38,39);1-9,14-18,25,27H,10-13H2,(H,30,31)(H,28,29,32);2-9,12,15-17,23,27-28H,10-11,13-14H2,1H3,(H,29,30,31);2*1-8,11,14-16,21,27-28H,9-10,12-13H2,(H,29,30,31);2-9,14-16,20,27H,10-13H2,1H3,(H2,26,31)(H,28,29,30);3-10,12-14,19,26,31H,1-2,11,15H2,(H2,25,30)(H,27,28,29);1-9,14-15,20,26H,10-13H2,(H2,25,30)(H,27,28,29);1-10,15-16,20,25H,11-14H2,(H,29,30)(H,26,27,28)/b3*5-4+;5-3+;2*2-1+;3-2+;4-3+;5-4+;10-5+
InChIKeyRWLNZRBLBBYTSW-VMAIASNTSA-N
MW5136.68 g/mol
LogP46.17
Rot. Bonds67

About 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine

4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine (PubChem CID 160748136) has the molecular formula C261H256ClF5N58O22S14 and a molecular weight of 5136.68 g/mol. Its IUPAC name is 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine
PubChem CID160748136
Molecular FormulaC261H256ClF5N58O22S14
Molecular Weight5136.68 g/mol
Exact Mass5131.64
IUPAC Name4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine
SMILESCN(C1CCNCC1)S(=O)(=O)c1ccc(Nc2ncc(/C=C/c3ccc4nc(N)sc4c3)cn2)cc1.Cc1ccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c2cc[nH]c12.Nc1nc2c(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)cccc2s1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)NC5CCCNC5)cc4)nc3)cc2s1.O=C(Nc1ccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)cc1)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)cc2s1)c1cccc(F)c1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc(Cl)c4[nH]ccc34)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc(F)c4[nH]ccc34)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc(-c4cn[nH]c4)c3)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3n[nH]c4ccccc34)cn2)cc1)C1CCNCC1
InChIInChI=1S/C31H28F3N5O3S.C31H27FN6O3S2.C26H26N6O2S.C26H27N5O2S.C25H24ClN5O2S.C25H24FN5O2S.C25H27N7O2S2.C24H25N7O2S2.C24H24N6O2S2.C24H24N6O2S/c32-31(33,34)24-3-1-2-23(18-24)29(40)38-25-8-6-21(7-9-25)4-5-22-19-36-30(37-20-22)39-26-10-12-27(13-11-26)43(41,42)28-14-16-35-17-15-28;32-23-3-1-2-22(17-23)29(39)38-31-37-27-11-6-20(16-28(27)42-31)4-5-21-18-34-30(35-19-21)36-24-7-9-25(10-8-24)43(40,41)26-12-14-33-15-13-26;33-35(34,25-10-12-27-13-11-25)24-8-6-23(7-9-24)32-26-28-15-20(16-29-26)5-4-19-2-1-3-21(14-19)22-17-30-31-18-22;1-18-2-4-20(24-12-15-28-25(18)24)5-3-19-16-29-26(30-17-19)31-21-6-8-22(9-7-21)34(32,33)23-10-13-27-14-11-23;2*26-23-8-3-18(22-11-14-28-24(22)23)2-1-17-15-29-25(30-16-17)31-19-4-6-20(7-5-19)34(32,33)21-9-12-27-13-10-21;1-32(20-10-12-27-13-11-20)36(33,34)21-7-5-19(6-8-21)30-25-28-15-18(16-29-25)3-2-17-4-9-22-23(14-17)35-24(26)31-22;25-23-30-21-10-5-16(12-22(21)34-23)3-4-17-13-27-24(28-14-17)29-18-6-8-20(9-7-18)35(32,33)31-19-2-1-11-26-15-19;25-23-30-22-17(2-1-3-21(22)33-23)5-4-16-14-27-24(28-15-16)29-18-6-8-19(9-7-18)34(31,32)20-10-12-26-13-11-20;31-33(32,20-11-13-25-14-12-20)19-8-6-18(7-9-19)28-24-26-15-17(16-27-24)5-10-23-21-3-1-2-4-22(21)29-30-23/h1-13,18-20,28,35H,14-17H2,(H,38,40)(H,36,37,39);1-11,16-19,26,33H,12-15H2,(H,34,35,36)(H,37,38,39);1-9,14-18,25,27H,10-13H2,(H,30,31)(H,28,29,32);2-9,12,15-17,23,27-28H,10-11,13-14H2,1H3,(H,29,30,31);2*1-8,11,14-16,21,27-28H,9-10,12-13H2,(H,29,30,31);2-9,14-16,20,27H,10-13H2,1H3,(H2,26,31)(H,28,29,30);3-10,12-14,19,26,31H,1-2,11,15H2,(H2,25,30)(H,27,28,29);1-9,14-15,20,26H,10-13H2,(H2,25,30)(H,27,28,29);1-10,15-16,20,25H,11-14H2,(H,29,30)(H,26,27,28)/b3*5-4+;5-3+;2*2-1+;3-2+;4-3+;5-4+;10-5+
InChIKeyRWLNZRBLBBYTSW-VMAIASNTSA-N
XLogP46.17
TPSA1147.62 Ų
H-Bond Donors31
H-Bond Acceptors75
Rotatable Bonds67
Heavy Atoms361
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005136.68
LogP ≤ 546.17
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1075

Analyze 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine with MolForge

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What is the IUPAC name of 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine?
The IUPAC name of 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine (CID 160748136) is 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine is CN(C1CCNCC1)S(=O)(=O)c1ccc(Nc2ncc(/C=C/c3ccc4nc(N)sc4c3)cn2)cc1.Cc1ccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c2cc[nH]c12.Nc1nc2c(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)cccc2s1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)NC5CCCNC5)cc4)nc3)cc2s1.O=C(Nc1ccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)cc1)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)cc2s1)c1cccc(F)c1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc(Cl)c4[nH]ccc34)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc(F)c4[nH]ccc34)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc(-c4cn[nH]c4)c3)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3n[nH]c4ccccc34)cn2)cc1)C1CCNCC1.
What is the InChIKey of 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine?
The InChIKey is RWLNZRBLBBYTSW-VMAIASNTSA-N. The full InChI is InChI=1S/C31H28F3N5O3S.C31H27FN6O3S2.C26H26N6O2S.C26H27N5O2S.C25H24ClN5O2S.C25H24FN5O2S.C25H27N7O2S2.C24H25N7O2S2.C24H24N6O2S2.C24H24N6O2S/c32-31(33,34)24-3-1-2-23(18-24)29(40)38-25-8-6-21(7-9-25)4-5-22-19-36-30(37-20-22)39-26-10-12-27(13-11-26)43(41,42)28-14-16-35-17-15-28;32-23-3-1-2-22(17-23)29(39)38-31-37-27-11-6-20(16-28(27)42-31)4-5-21-18-34-30(35-19-21)36-24-7-9-25(10-8-24)43(40,41)26-12-14-33-15-13-26;33-35(34,25-10-12-27-13-11-25)24-8-6-23(7-9-24)32-26-28-15-20(16-29-26)5-4-19-2-1-3-21(14-19)22-17-30-31-18-22;1-18-2-4-20(24-12-15-28-25(18)24)5-3-19-16-29-26(30-17-19)31-21-6-8-22(9-7-21)34(32,33)23-10-13-27-14-11-23;2*26-23-8-3-18(22-11-14-28-24(22)23)2-1-17-15-29-25(30-16-17)31-19-4-6-20(7-5-19)34(32,33)21-9-12-27-13-10-21;1-32(20-10-12-27-13-11-20)36(33,34)21-7-5-19(6-8-21)30-25-28-15-18(16-29-25)3-2-17-4-9-22-23(14-17)35-24(26)31-22;25-23-30-21-10-5-16(12-22(21)34-23)3-4-17-13-27-24(28-14-17)29-18-6-8-20(9-7-18)35(32,33)31-19-2-1-11-26-15-19;25-23-30-22-17(2-1-3-21(22)33-23)5-4-16-14-27-24(28-15-16)29-18-6-8-19(9-7-18)34(31,32)20-10-12-26-13-11-20;31-33(32,20-11-13-25-14-12-20)19-8-6-18(7-9-19)28-24-26-15-17(16-27-24)5-10-23-21-3-1-2-4-22(21)29-30-23/h1-13,18-20,28,35H,14-17H2,(H,38,40)(H,36,37,39);1-11,16-19,26,33H,12-15H2,(H,34,35,36)(H,37,38,39);1-9,14-18,25,27H,10-13H2,(H,30,31)(H,28,29,32);2-9,12,15-17,23,27-28H,10-11,13-14H2,1H3,(H,29,30,31);2*1-8,11,14-16,21,27-28H,9-10,12-13H2,(H,29,30,31);2-9,14-16,20,27H,10-13H2,1H3,(H2,26,31)(H,28,29,30);3-10,12-14,19,26,31H,1-2,11,15H2,(H2,25,30)(H,27,28,29);1-9,14-15,20,26H,10-13H2,(H2,25,30)(H,27,28,29);1-10,15-16,20,25H,11-14H2,(H,29,30)(H,26,27,28)/b3*5-4+;5-3+;2*2-1+;3-2+;4-3+;5-4+;10-5+.
What are the key properties of 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine?
4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine has a molecular weight of 5136.68 g/mol, XLogP of 46.17, 67 rotatable bonds, 31 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzenesulfonamide;4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzenesulfonamide;5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-fluoro-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;3-fluoro-N-[6-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]benzamide;5-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;5-[(E)-2-(7-methyl-1H-indol-4-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;N-(4-piperidin-4-ylsulfonylphenyl)-5-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine is sourced from PubChem (CID 160748136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).