(E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide

C128H147N29O5 — CID 158646817

About (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide

(E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide (PubChem CID 158646817) has the molecular formula C128H147N29O5 and a molecular weight of 2171.78 g/mol. Its IUPAC name is (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 158646817
• Molecular Formula: C128H147N29O5
• Molecular Weight: 2171.78 g/mol
• Exact Mass: 2170.21
• IUPAC Name: (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide
• SMILES: C/C=C/C.CCC(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1.CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1.CCCNCC(c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1)N1CCN(C)CC1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C33H40N8O.C31H33N7O2.C31H35N7O.C29H31N7O.C4H8/c1-4-14-34-23-31(41-19-17-40(3)18-20-41)25-8-10-26(11-9-25)32(42)37-28-12-7-24(2)30(21-28)39-33-36-16-13-29(38-33)27-6-5-15-35-22-27;1-3-29(39)38-17-15-37(16-18-38)21-23-7-9-24(10-8-23)30(40)34-26-11-6-22(2)28(19-26)36-31-33-14-12-27(35-31)25-5-4-13-32-20-25;1-3-15-37-16-18-38(19-17-37)22-24-7-9-25(10-8-24)30(39)34-27-11-6-23(2)29(20-27)36-31-33-14-12-28(35-31)26-5-4-13-32-21-26;1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-3-4-2/h5-13,15-16,21-22,31,34H,4,14,17-20,23H2,1-3H3,(H,37,42)(H,36,38,39);4-14,19-20H,3,15-18,21H2,1-2H3,(H,34,40)(H,33,35,36);4-14,20-21H,3,15-19,22H2,1-2H3,(H,34,39)(H,33,35,36);3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);3-4H,1-2H3/b;;;;4-3+
• InChIKey: IBBKLQMZUUSREU-ZLKYYWLCSA-N
• XLogP: 21.57
• TPSA: 374.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2171.78
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide (CID 158646817) is (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide is C/C=C/C.CCC(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1.CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1.CCCNCC(c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1)N1CCN(C)CC1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide?

The InChIKey is IBBKLQMZUUSREU-ZLKYYWLCSA-N. The full InChI is InChI=1S/C33H40N8O.C31H33N7O2.C31H35N7O.C29H31N7O.C4H8/c1-4-14-34-23-31(41-19-17-40(3)18-20-41)25-8-10-26(11-9-25)32(42)37-28-12-7-24(2)30(21-28)39-33-36-16-13-29(38-33)27-6-5-15-35-22-27;1-3-29(39)38-17-15-37(16-18-38)21-23-7-9-24(10-8-23)30(40)34-26-11-6-22(2)28(19-26)36-31-33-14-12-27(35-31)25-5-4-13-32-20-25;1-3-15-37-16-18-38(19-17-37)22-24-7-9-25(10-8-24)30(39)34-27-11-6-23(2)29(20-27)36-31-33-14-12-28(35-31)26-5-4-13-32-21-26;1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-3-4-2/h5-13,15-16,21-22,31,34H,4,14,17-20,23H2,1-3H3,(H,37,42)(H,36,38,39);4-14,19-20H,3,15-18,21H2,1-2H3,(H,34,40)(H,33,35,36);4-14,20-21H,3,15-19,22H2,1-2H3,(H,34,39)(H,33,35,36);3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);3-4H,1-2H3/b;;;;4-3+.

What are the key properties of (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide?

(E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide has a molecular weight of 2171.78 g/mol, XLogP of 21.57, 35 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-ene;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[1-(4-methylpiperazin-1-yl)-2-(propylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propanoylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-propylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 158646817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).