4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide

C94H92N22O6S3 — CID 159318866

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 159318866) has the molecular formula C94H92N22O6S3 and a molecular weight of 1722.12 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 159318866
• Molecular Formula: C94H92N22O6S3
• Molecular Weight: 1722.12 g/mol
• Exact Mass: 1720.67
• IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: CCN1CCN(c2nc(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc3ccsc23)CC1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cc5ccccc5[nH]4)c4sccc4n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cccnc4)c4sccc4n3)c2)cc1
• InChI: InChI=1S/C33H29N7O2S.C31H36N8O2S.C30H27N7O2S/c1-40(2)17-6-11-29(41)34-23-14-12-21(13-15-23)32(42)35-24-8-5-9-25(20-24)36-33-38-27-16-18-43-31(27)30(39-33)28-19-22-7-3-4-10-26(22)37-28;1-4-38-16-18-39(19-17-38)29-28-26(14-20-42-28)35-31(36-29)34-25-8-5-7-24(21-25)33-30(41)22-10-12-23(13-11-22)32-27(40)9-6-15-37(2)3;1-37(2)16-5-9-26(38)32-22-12-10-20(11-13-22)29(39)33-23-7-3-8-24(18-23)34-30-35-25-14-17-40-28(25)27(36-30)21-6-4-15-31-19-21/h3-16,18-20,37H,17H2,1-2H3,(H,34,41)(H,35,42)(H,36,38,39);5-14,20-21H,4,15-19H2,1-3H3,(H,32,40)(H,33,41)(H,34,35,36);3-15,17-19H,16H2,1-2H3,(H,32,38)(H,33,39)(H,34,35,36)/b11-6+;9-6+;9-5+
• InChIKey: LDMOPZHDAAHFNT-JRJLGERESA-N
• XLogP: 17.58
• TPSA: 332.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.12
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide (CID 159318866) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide is CCN1CCN(c2nc(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc3ccsc23)CC1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cc5ccccc5[nH]4)c4sccc4n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cccnc4)c4sccc4n3)c2)cc1.

What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is LDMOPZHDAAHFNT-JRJLGERESA-N. The full InChI is InChI=1S/C33H29N7O2S.C31H36N8O2S.C30H27N7O2S/c1-40(2)17-6-11-29(41)34-23-14-12-21(13-15-23)32(42)35-24-8-5-9-25(20-24)36-33-38-27-16-18-43-31(27)30(39-33)28-19-22-7-3-4-10-26(22)37-28;1-4-38-16-18-39(19-17-38)29-28-26(14-20-42-28)35-31(36-29)34-25-8-5-7-24(21-25)33-30(41)22-10-12-23(13-11-22)32-27(40)9-6-15-37(2)3;1-37(2)16-5-9-26(38)32-22-12-10-20(11-13-22)29(39)33-23-7-3-8-24(18-23)34-30-35-25-14-17-40-28(25)27(36-30)21-6-4-15-31-19-21/h3-16,18-20,37H,17H2,1-2H3,(H,34,41)(H,35,42)(H,36,38,39);5-14,20-21H,4,15-19H2,1-3H3,(H,32,40)(H,33,41)(H,34,35,36);3-15,17-19H,16H2,1-2H3,(H,32,38)(H,33,39)(H,34,35,36)/b11-6+;9-6+;9-5+.

What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide?

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 1722.12 g/mol, XLogP of 17.58, 28 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-ethylpiperazin-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-2-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylthieno[3,2-d]pyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 159318866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).