(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C162H142Cl5N33O10S — CID 158739791

About (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 158739791) has the molecular formula C162H142Cl5N33O10S and a molecular weight of 2920.47 g/mol. Its IUPAC name is (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• PubChem CID: 158739791
• Molecular Formula: C162H142Cl5N33O10S
• Molecular Weight: 2920.47 g/mol
• Exact Mass: 2915.98
• IUPAC Name: (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• SMILES: C=C(c1ccc(NC(=O)/C(C#N)=C\c2ccccc2)cc1)N(C)c1cccc(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.CC/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cc5ccccc5n4C)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5ccn(C)c5n4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
• InChI: InChI=1S/C38H29ClN6O.C32H30ClN7O2.C32H29ClN6O2.C31H29ClN8O2.C29H25ClN6O3S/c1-25(28-15-17-30(18-16-28)43-38(46)29(22-40)19-26-9-4-3-5-10-26)45(2)31-12-8-11-27(20-31)21-36-42-24-34(39)37(44-36)33-23-41-35-14-7-6-13-32(33)35;1-39(2)17-7-12-29(41)35-23-15-13-21(14-16-23)31(42)36-24-9-6-10-25(19-24)37-32-34-20-26(33)30(38-32)28-18-22-8-4-5-11-27(22)40(28)3;1-39(2)16-6-11-30(40)36-23-12-14-24(15-13-23)37-32(41)22-8-5-7-21(17-22)18-29-35-20-27(33)31(38-29)26-19-34-28-10-4-3-9-25(26)28;1-39(2)16-5-8-27(41)34-22-12-9-21(10-13-22)30(42)35-23-6-4-7-24(18-23)36-31-33-19-25(32)28(38-31)26-14-11-20-15-17-40(3)29(20)37-26;1-2-3-11-27(37)33-19-12-14-22(15-13-19)40(38,39)36-21-8-6-7-20(16-21)34-29-32-18-25(30)28(35-29)24-17-31-26-10-5-4-9-23(24)26/h3-20,23-24,41H,1,21H2,2H3,(H,43,46);4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);3-15,17,19-20,34H,16,18H2,1-2H3,(H,36,40)(H,37,41);4-15,17-19H,16H2,1-3H3,(H,34,41)(H,35,42)(H,33,36,38);3-18,31,36H,2H2,1H3,(H,33,37)(H,32,34,35)/b29-19-;12-7+;11-6+;8-5+;11-3+
• InChIKey: IMDJZKJNDOIVSM-DOKFZBFMSA-N
• XLogP: 33.50
• TPSA: 550.83 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 45
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2920.47
LogP ≤ 5	33.50
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 158739791) is (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is C=C(c1ccc(NC(=O)/C(C#N)=C\c2ccccc2)cc1)N(C)c1cccc(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.CC/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cc5ccccc5n4C)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5ccn(C)c5n4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.

What is the InChIKey of (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The InChIKey is IMDJZKJNDOIVSM-DOKFZBFMSA-N. The full InChI is InChI=1S/C38H29ClN6O.C32H30ClN7O2.C32H29ClN6O2.C31H29ClN8O2.C29H25ClN6O3S/c1-25(28-15-17-30(18-16-28)43-38(46)29(22-40)19-26-9-4-3-5-10-26)45(2)31-12-8-11-27(20-31)21-36-42-24-34(39)37(44-36)33-23-41-35-14-7-6-13-32(33)35;1-39(2)17-7-12-29(41)35-23-15-13-21(14-16-23)31(42)36-24-9-6-10-25(19-24)37-32-34-20-26(33)30(38-32)28-18-22-8-4-5-11-27(22)40(28)3;1-39(2)16-6-11-30(40)36-23-12-14-24(15-13-23)37-32(41)22-8-5-7-21(17-22)18-29-35-20-27(33)31(38-29)26-19-34-28-10-4-3-9-25(26)28;1-39(2)16-5-8-27(41)34-22-12-9-21(10-13-22)30(42)35-23-6-4-7-24(18-23)36-31-33-19-25(32)28(38-31)26-14-11-20-15-17-40(3)29(20)37-26;1-2-3-11-27(37)33-19-12-14-22(15-13-19)40(38,39)36-21-8-6-7-20(16-21)34-29-32-18-25(30)28(35-29)24-17-31-26-10-5-4-9-23(24)26/h3-20,23-24,41H,1,21H2,2H3,(H,43,46);4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);3-15,17,19-20,34H,16,18H2,1-2H3,(H,36,40)(H,37,41);4-15,17-19H,16H2,1-3H3,(H,34,41)(H,35,42)(H,33,36,38);3-18,31,36H,2H2,1H3,(H,33,37)(H,32,34,35)/b29-19-;12-7+;11-6+;8-5+;11-3+.

What are the key properties of (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 2920.47 g/mol, XLogP of 33.50, 45 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;(Z)-N-[4-[1-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-methylanilino]ethenyl]phenyl]-2-cyano-3-phenylprop-2-enamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 158739791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).