(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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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

C162H140Cl5N31O11S — CID 159487677

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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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 159487677) has the molecular formula C162H140Cl5N31O11S and a molecular weight of 2906.44 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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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: 159487677
• Molecular Formula: C162H140Cl5N31O11S
• Molecular Weight: 2906.44 g/mol
• Exact Mass: 2901.95
• 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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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: CC/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccccc2)cc1)c1cccc(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.CN(C)C/C=C/C(=O)Cc1ccc(NC(=O)c2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)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/C37H27ClN6O2.C33H30ClN5O2.C32H29ClN6O2.C31H29ClN8O2.C29H25ClN6O3S/c1-44(37(46)26-14-16-28(17-15-26)42-36(45)27(21-39)18-24-8-3-2-4-9-24)29-11-7-10-25(19-29)20-34-41-23-32(38)35(43-34)31-22-40-33-13-6-5-12-30(31)33;1-39(2)16-6-9-26(40)18-22-12-14-25(15-13-22)37-33(41)24-8-5-7-23(17-24)19-31-36-21-29(34)32(38-31)28-20-35-30-11-4-3-10-27(28)30;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/h2-19,22-23,40H,20H2,1H3,(H,42,45);3-15,17,20-21,35H,16,18-19H2,1-2H3,(H,37,41);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)/b27-18-;9-6+;11-6+;8-5+;11-3+
• InChIKey: LXUBGCKKRNEDGP-GZVLSUGHSA-N
• XLogP: 32.68
• TPSA: 554.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 45
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2906.44
LogP ≤ 5	32.68
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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 159487677) 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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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 CC/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccccc2)cc1)c1cccc(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.CN(C)C/C=C/C(=O)Cc1ccc(NC(=O)c2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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 LXUBGCKKRNEDGP-GZVLSUGHSA-N. The full InChI is InChI=1S/C37H27ClN6O2.C33H30ClN5O2.C32H29ClN6O2.C31H29ClN8O2.C29H25ClN6O3S/c1-44(37(46)26-14-16-28(17-15-26)42-36(45)27(21-39)18-24-8-3-2-4-9-24)29-11-7-10-25(19-29)20-34-41-23-32(38)35(43-34)31-22-40-33-13-6-5-12-30(31)33;1-39(2)16-6-9-26(40)18-22-12-14-25(15-13-22)37-33(41)24-8-5-7-23(17-24)19-31-36-21-29(34)32(38-31)28-20-35-30-11-4-3-10-27(28)30;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/h2-19,22-23,40H,20H2,1H3,(H,42,45);3-15,17,20-21,35H,16,18-19H2,1-2H3,(H,37,41);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)/b27-18-;9-6+;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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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 2906.44 g/mol, XLogP of 32.68, 45 rotatable bonds, 14 hydrogen bond donors, and 29 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;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-N-methylbenzamide;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 159487677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).