N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate

C268H254Cl3N47O16S — CID 160507987

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate
SMILESCCSC(=O)CCNc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)CCc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)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(Cc3nccc(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1cccc2[nH]cc(-c3ccnc(Cc4cccc(NC(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)c4)n3)c12.Cc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2cccc(C)c12.Cc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.Cc1nc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc(-c2c[nH]c3ccccc23)c1C
InChIInChI=1S/C37H32ClN7O2.C34H32ClN5O2.2C34H34N6O2.2C33H32N6O2.C32H30N6O2.C31H28ClN5O2S/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;1-40(2)18-6-9-27(41)17-14-23-12-15-25(16-13-23)34(42)38-26-8-5-7-24(19-26)20-32-37-22-30(35)33(39-32)29-21-36-31-11-4-3-10-28(29)31;1-22-8-5-11-29-32(22)28(21-35-29)33-23(2)20-36-30(39-33)19-24-9-6-10-27(18-24)38-34(42)25-13-15-26(16-14-25)37-31(41)12-7-17-40(3)4;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;1-22-7-4-10-29-32(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;1-22-20-35-30(38-32(22)28-21-34-29-11-5-4-10-27(28)29)19-23-8-6-9-26(18-23)37-33(41)24-13-15-25(16-14-24)36-31(40)12-7-17-39(2)3;1-38(2)18-6-11-31(39)35-24-14-12-23(13-15-24)32(40)36-25-8-5-7-22(19-25)20-30-33-17-16-29(37-30)27-21-34-28-10-4-3-9-26(27)28;1-2-40-29(38)14-15-33-22-12-10-21(11-13-22)31(39)36-23-7-5-6-20(16-23)17-28-35-19-26(32)30(37-28)25-18-34-27-9-4-3-8-24(25)27/h3-19,21-22,24H,20,23H2,1-2H3,(H,40,46)(H,41,47);3-13,15-16,19,21-22,36H,14,17-18,20H2,1-2H3,(H,38,42);5-16,18,20-21,35H,17,19H2,1-4H3,(H,37,41)(H,38,42);5-17,19,21,35H,18,20H2,1-4H3,(H,37,41)(H,38,42);4-17,19,21,35H,18,20H2,1-3H3,(H,36,40)(H,37,41);4-16,18,20-21,34H,17,19H2,1-3H3,(H,36,40)(H,37,41);3-17,19,21,34H,18,20H2,1-2H3,(H,35,39)(H,36,40);3-13,16,18-19,33-34H,2,14-15,17H2,1H3,(H,36,39)/b15-9+;9-6+;12-7+;13-8+;11-6+;12-7+;11-6+;
InChIKeyQSQZGOBJQJHTHC-LOHFVXBSSA-N
MW4527.72 g/mol
LogP50.43
Rot. Bonds76

About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate (PubChem CID 160507987) has the molecular formula C268H254Cl3N47O16S and a molecular weight of 4527.72 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate
PubChem CID160507987
Molecular FormulaC268H254Cl3N47O16S
Molecular Weight4527.72 g/mol
Exact Mass4522.93
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate
SMILESCCSC(=O)CCNc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)CCc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)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(Cc3nccc(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1cccc2[nH]cc(-c3ccnc(Cc4cccc(NC(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)c4)n3)c12.Cc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2cccc(C)c12.Cc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.Cc1nc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc(-c2c[nH]c3ccccc23)c1C
InChIInChI=1S/C37H32ClN7O2.C34H32ClN5O2.2C34H34N6O2.2C33H32N6O2.C32H30N6O2.C31H28ClN5O2S/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;1-40(2)18-6-9-27(41)17-14-23-12-15-25(16-13-23)34(42)38-26-8-5-7-24(19-26)20-32-37-22-30(35)33(39-32)29-21-36-31-11-4-3-10-28(29)31;1-22-8-5-11-29-32(22)28(21-35-29)33-23(2)20-36-30(39-33)19-24-9-6-10-27(18-24)38-34(42)25-13-15-26(16-14-25)37-31(41)12-7-17-40(3)4;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;1-22-7-4-10-29-32(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;1-22-20-35-30(38-32(22)28-21-34-29-11-5-4-10-27(28)29)19-23-8-6-9-26(18-23)37-33(41)24-13-15-25(16-14-24)36-31(40)12-7-17-39(2)3;1-38(2)18-6-11-31(39)35-24-14-12-23(13-15-24)32(40)36-25-8-5-7-22(19-25)20-30-33-17-16-29(37-30)27-21-34-28-10-4-3-9-26(27)28;1-2-40-29(38)14-15-33-22-12-10-21(11-13-22)31(39)36-23-7-5-6-20(16-23)17-28-35-19-26(32)30(37-28)25-18-34-27-9-4-3-8-24(25)27/h3-19,21-22,24H,20,23H2,1-2H3,(H,40,46)(H,41,47);3-13,15-16,19,21-22,36H,14,17-18,20H2,1-2H3,(H,38,42);5-16,18,20-21,35H,17,19H2,1-4H3,(H,37,41)(H,38,42);5-17,19,21,35H,18,20H2,1-4H3,(H,37,41)(H,38,42);4-17,19,21,35H,18,20H2,1-3H3,(H,36,40)(H,37,41);4-16,18,20-21,34H,17,19H2,1-3H3,(H,36,40)(H,37,41);3-17,19,21,34H,18,20H2,1-2H3,(H,35,39)(H,36,40);3-13,16,18-19,33-34H,2,14-15,17H2,1H3,(H,36,39)/b15-9+;9-6+;12-7+;13-8+;11-6+;12-7+;11-6+;
InChIKeyQSQZGOBJQJHTHC-LOHFVXBSSA-N
XLogP50.43
TPSA810.32 Ų
H-Bond Donors22
H-Bond Acceptors43
Rotatable Bonds76
Heavy Atoms335
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004527.72
LogP ≤ 550.43
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1043

Analyze N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate (CID 160507987) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate is CCSC(=O)CCNc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)CCc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)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(Cc3nccc(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1cccc2[nH]cc(-c3ccnc(Cc4cccc(NC(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)c4)n3)c12.Cc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2cccc(C)c12.Cc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.Cc1nc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc(-c2c[nH]c3ccccc23)c1C.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate?
The InChIKey is QSQZGOBJQJHTHC-LOHFVXBSSA-N. The full InChI is InChI=1S/C37H32ClN7O2.C34H32ClN5O2.2C34H34N6O2.2C33H32N6O2.C32H30N6O2.C31H28ClN5O2S/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;1-40(2)18-6-9-27(41)17-14-23-12-15-25(16-13-23)34(42)38-26-8-5-7-24(19-26)20-32-37-22-30(35)33(39-32)29-21-36-31-11-4-3-10-28(29)31;1-22-8-5-11-29-32(22)28(21-35-29)33-23(2)20-36-30(39-33)19-24-9-6-10-27(18-24)38-34(42)25-13-15-26(16-14-25)37-31(41)12-7-17-40(3)4;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;1-22-7-4-10-29-32(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;1-22-20-35-30(38-32(22)28-21-34-29-11-5-4-10-27(28)29)19-23-8-6-9-26(18-23)37-33(41)24-13-15-25(16-14-24)36-31(40)12-7-17-39(2)3;1-38(2)18-6-11-31(39)35-24-14-12-23(13-15-24)32(40)36-25-8-5-7-22(19-25)20-30-33-17-16-29(37-30)27-21-34-28-10-4-3-9-26(27)28;1-2-40-29(38)14-15-33-22-12-10-21(11-13-22)31(39)36-23-7-5-6-20(16-23)17-28-35-19-26(32)30(37-28)25-18-34-27-9-4-3-8-24(25)27/h3-19,21-22,24H,20,23H2,1-2H3,(H,40,46)(H,41,47);3-13,15-16,19,21-22,36H,14,17-18,20H2,1-2H3,(H,38,42);5-16,18,20-21,35H,17,19H2,1-4H3,(H,37,41)(H,38,42);5-17,19,21,35H,18,20H2,1-4H3,(H,37,41)(H,38,42);4-17,19,21,35H,18,20H2,1-3H3,(H,36,40)(H,37,41);4-16,18,20-21,34H,17,19H2,1-3H3,(H,36,40)(H,37,41);3-17,19,21,34H,18,20H2,1-2H3,(H,35,39)(H,36,40);3-13,16,18-19,33-34H,2,14-15,17H2,1H3,(H,36,39)/b15-9+;9-6+;12-7+;13-8+;11-6+;12-7+;11-6+;.
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate has a molecular weight of 4527.72 g/mol, XLogP of 50.43, 76 rotatable bonds, 22 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[(E)-6-(dimethylamino)-3-oxohex-4-enyl]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)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)pyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;S-ethyl 3-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]carbamoyl]anilino]propanethioate is sourced from PubChem (CID 160507987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).