4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide

C266H239Cl5N48O14S — CID 159171113

IUPAC4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide
SMILESC#CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1.C=C(CCNc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1)SCC.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c(-c5ccccc5)nn5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cc5ccccc5[nH]4)n3)c2)cc1.Cc1cccc2[nH]cc(-c3ccnc(Cc4cccc(NC(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)c4)n3)c12.Cc1nc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc(-c2c[nH]c3ccccc23)c1C
InChIInChI=1S/C37H32ClN7O2.C36H32N6O2.C34H34N6O2.C33H27ClN6O2.C33H32N6O2.C32H29ClN6O2.C32H30ClN5OS.C29H23ClN6O/c1-44(2)20-9-15-33(46)40-28-18-16-27(17-19-28)37(47)41-29-13-8-10-25(22-29)23-32-39-24-30(38)36(42-32)34-31-14-6-7-21-45(31)43-35(34)26-11-4-3-5-12-26;1-42(2)20-8-15-34(43)38-26-18-16-25(17-19-26)36(44)39-27-10-7-9-24(21-27)22-33-40-32-14-6-4-12-29(32)35(41-33)30-23-37-31-13-5-3-11-28(30)31;1-22-23(2)36-31(39-33(22)29-21-35-30-12-6-5-11-28(29)30)20-24-9-7-10-27(19-24)38-34(42)25-14-16-26(17-15-25)37-32(41)13-8-18-40(3)4;1-3-40(2)16-8-15-31(41)37-25-12-7-10-23(19-25)33(42)38-24-11-6-9-22(17-24)18-30-36-21-28(34)32(39-30)27-20-35-29-14-5-4-13-26(27)29;1-22-7-4-10-29-32(22)27(21-35-29)28-16-17-34-30(38-28)20-23-8-5-9-26(19-23)37-33(41)24-12-14-25(15-13-24)36-31(40)11-6-18-39(2)3;1-39(2)16-6-11-30(40)35-24-14-12-22(13-15-24)32(41)36-25-9-5-7-21(17-25)18-29-34-20-26(33)31(38-29)28-19-23-8-3-4-10-27(23)37-28;1-3-40-21(2)15-16-34-24-13-11-23(12-14-24)32(39)37-25-8-6-7-22(17-25)18-30-36-20-28(33)31(38-30)27-19-35-29-10-5-4-9-26(27)29;1-3-18(2)34-23-9-7-20(8-10-23)29(37)35-24-6-4-5-19(13-24)14-26-32-17-25(30)27(36-26)22-15-21-11-12-31-28(21)33-16-22/h3-19,21-22,24H,20,23H2,1-2H3,(H,40,46)(H,41,47);3-19,21,23,37H,20,22H2,1-2H3,(H,38,43)(H,39,44);5-17,19,21,35H,18,20H2,1-4H3,(H,37,41)(H,38,42);1,4-15,17,19-21,35H,16,18H2,2H3,(H,37,41)(H,38,42);4-17,19,21,35H,18,20H2,1-3H3,(H,36,40)(H,37,41);3-15,17,19-20,37H,16,18H2,1-2H3,(H,35,40)(H,36,41);4-14,17,19-20,34-35H,2-3,15-16,18H2,1H3,(H,37,39);3-13,15-17,34H,1-2,14H2,(H,31,33)(H,35,37)/b15-9+;15-8+;13-8+;15-8+;2*11-6+;;
InChIKeyKLRWSVXYGZCWIS-IEWKRNJBSA-N
MW4541.49 g/mol
LogP52.80
Rot. Bonds74

About 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide

4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide (PubChem CID 159171113) has the molecular formula C266H239Cl5N48O14S and a molecular weight of 4541.49 g/mol. Its IUPAC name is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide
PubChem CID159171113
Molecular FormulaC266H239Cl5N48O14S
Molecular Weight4541.49 g/mol
Exact Mass4535.76
IUPAC Name4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide
SMILESC#CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1.C=C(CCNc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1)SCC.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c(-c5ccccc5)nn5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cc5ccccc5[nH]4)n3)c2)cc1.Cc1cccc2[nH]cc(-c3ccnc(Cc4cccc(NC(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)c4)n3)c12.Cc1nc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc(-c2c[nH]c3ccccc23)c1C
InChIInChI=1S/C37H32ClN7O2.C36H32N6O2.C34H34N6O2.C33H27ClN6O2.C33H32N6O2.C32H29ClN6O2.C32H30ClN5OS.C29H23ClN6O/c1-44(2)20-9-15-33(46)40-28-18-16-27(17-19-28)37(47)41-29-13-8-10-25(22-29)23-32-39-24-30(38)36(42-32)34-31-14-6-7-21-45(31)43-35(34)26-11-4-3-5-12-26;1-42(2)20-8-15-34(43)38-26-18-16-25(17-19-26)36(44)39-27-10-7-9-24(21-27)22-33-40-32-14-6-4-12-29(32)35(41-33)30-23-37-31-13-5-3-11-28(30)31;1-22-23(2)36-31(39-33(22)29-21-35-30-12-6-5-11-28(29)30)20-24-9-7-10-27(19-24)38-34(42)25-14-16-26(17-15-25)37-32(41)13-8-18-40(3)4;1-3-40(2)16-8-15-31(41)37-25-12-7-10-23(19-25)33(42)38-24-11-6-9-22(17-24)18-30-36-21-28(34)32(39-30)27-20-35-29-14-5-4-13-26(27)29;1-22-7-4-10-29-32(22)27(21-35-29)28-16-17-34-30(38-28)20-23-8-5-9-26(19-23)37-33(41)24-12-14-25(15-13-24)36-31(40)11-6-18-39(2)3;1-39(2)16-6-11-30(40)35-24-14-12-22(13-15-24)32(41)36-25-9-5-7-21(17-25)18-29-34-20-26(33)31(38-29)28-19-23-8-3-4-10-27(23)37-28;1-3-40-21(2)15-16-34-24-13-11-23(12-14-24)32(39)37-25-8-6-7-22(17-25)18-30-36-20-28(33)31(38-30)27-19-35-29-10-5-4-9-26(27)29;1-3-18(2)34-23-9-7-20(8-10-23)29(37)35-24-6-4-5-19(13-24)14-26-32-17-25(30)27(36-26)22-15-21-11-12-31-28(21)33-16-22/h3-19,21-22,24H,20,23H2,1-2H3,(H,40,46)(H,41,47);3-19,21,23,37H,20,22H2,1-2H3,(H,38,43)(H,39,44);5-17,19,21,35H,18,20H2,1-4H3,(H,37,41)(H,38,42);1,4-15,17,19-21,35H,16,18H2,2H3,(H,37,41)(H,38,42);4-17,19,21,35H,18,20H2,1-3H3,(H,36,40)(H,37,41);3-15,17,19-20,37H,16,18H2,1-2H3,(H,35,40)(H,36,41);4-14,17,19-20,34-35H,2-3,15-16,18H2,1H3,(H,37,39);3-13,15-17,34H,1-2,14H2,(H,31,33)(H,35,37)/b15-9+;15-8+;13-8+;15-8+;2*11-6+;;
InChIKeyKLRWSVXYGZCWIS-IEWKRNJBSA-N
XLogP52.80
TPSA797.86 Ų
H-Bond Donors23
H-Bond Acceptors42
Rotatable Bonds74
Heavy Atoms334
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004541.49
LogP ≤ 552.80
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1042

Analyze 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?
The IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide (CID 159171113) is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?
The canonical SMILES for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide is C#CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1.C=C(CCNc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1)SCC.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c(-c5ccccc5)nn5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cc5ccccc5[nH]4)n3)c2)cc1.Cc1cccc2[nH]cc(-c3ccnc(Cc4cccc(NC(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)c4)n3)c12.Cc1nc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc(-c2c[nH]c3ccccc23)c1C.
What is the InChIKey of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?
The InChIKey is KLRWSVXYGZCWIS-IEWKRNJBSA-N. The full InChI is InChI=1S/C37H32ClN7O2.C36H32N6O2.C34H34N6O2.C33H27ClN6O2.C33H32N6O2.C32H29ClN6O2.C32H30ClN5OS.C29H23ClN6O/c1-44(2)20-9-15-33(46)40-28-18-16-27(17-19-28)37(47)41-29-13-8-10-25(22-29)23-32-39-24-30(38)36(42-32)34-31-14-6-7-21-45(31)43-35(34)26-11-4-3-5-12-26;1-42(2)20-8-15-34(43)38-26-18-16-25(17-19-26)36(44)39-27-10-7-9-24(21-27)22-33-40-32-14-6-4-12-29(32)35(41-33)30-23-37-31-13-5-3-11-28(30)31;1-22-23(2)36-31(39-33(22)29-21-35-30-12-6-5-11-28(29)30)20-24-9-7-10-27(19-24)38-34(42)25-14-16-26(17-15-25)37-32(41)13-8-18-40(3)4;1-3-40(2)16-8-15-31(41)37-25-12-7-10-23(19-25)33(42)38-24-11-6-9-22(17-24)18-30-36-21-28(34)32(39-30)27-20-35-29-14-5-4-13-26(27)29;1-22-7-4-10-29-32(22)27(21-35-29)28-16-17-34-30(38-28)20-23-8-5-9-26(19-23)37-33(41)24-12-14-25(15-13-24)36-31(40)11-6-18-39(2)3;1-39(2)16-6-11-30(40)35-24-14-12-22(13-15-24)32(41)36-25-9-5-7-21(17-25)18-29-34-20-26(33)31(38-29)28-19-23-8-3-4-10-27(23)37-28;1-3-40-21(2)15-16-34-24-13-11-23(12-14-24)32(39)37-25-8-6-7-22(17-25)18-30-36-20-28(33)31(38-30)27-19-35-29-10-5-4-9-26(27)29;1-3-18(2)34-23-9-7-20(8-10-23)29(37)35-24-6-4-5-19(13-24)14-26-32-17-25(30)27(36-26)22-15-21-11-12-31-28(21)33-16-22/h3-19,21-22,24H,20,23H2,1-2H3,(H,40,46)(H,41,47);3-19,21,23,37H,20,22H2,1-2H3,(H,38,43)(H,39,44);5-17,19,21,35H,18,20H2,1-4H3,(H,37,41)(H,38,42);1,4-15,17,19-21,35H,16,18H2,2H3,(H,37,41)(H,38,42);4-17,19,21,35H,18,20H2,1-3H3,(H,36,40)(H,37,41);3-15,17,19-20,37H,16,18H2,1-2H3,(H,35,40)(H,36,41);4-14,17,19-20,34-35H,2-3,15-16,18H2,1H3,(H,37,39);3-13,15-17,34H,1-2,14H2,(H,31,33)(H,35,37)/b15-9+;15-8+;13-8+;15-8+;2*11-6+;;.
What are the key properties of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?
4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide has a molecular weight of 4541.49 g/mol, XLogP of 52.80, 74 rotatable bonds, 23 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 159171113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).