N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide

C39H36N6O2S — CID 58397182

About N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide

N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide (PubChem CID 58397182) has the molecular formula C39H36N6O2S and a molecular weight of 652.82 g/mol. Its IUPAC name is N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide
• PubChem CID: 58397182
• Molecular Formula: C39H36N6O2S
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.26
• IUPAC Name: N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide
• SMILES: Cc1cc(NC(=O)c2cccc(-c3cccs3)c2)ccc1Oc1ncccc1-c1ccnc(Cc2ccc(N3CCN(C)CC3)cc2)n1
• InChI: InChI=1S/C39H36N6O2S/c1-27-24-31(42-38(46)30-7-3-6-29(26-30)36-9-5-23-48-36)12-15-35(27)47-39-33(8-4-17-41-39)34-16-18-40-37(43-34)25-28-10-13-32(14-11-28)45-21-19-44(2)20-22-45/h3-18,23-24,26H,19-22,25H2,1-2H3,(H,42,46)
• InChIKey: DXWAWRMEDCIBOM-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide?

The IUPAC name of N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide (CID 58397182) is N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide.

What is the SMILES notation for N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide?

The canonical SMILES for N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide is Cc1cc(NC(=O)c2cccc(-c3cccs3)c2)ccc1Oc1ncccc1-c1ccnc(Cc2ccc(N3CCN(C)CC3)cc2)n1.

What is the InChIKey of N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide?

The InChIKey is DXWAWRMEDCIBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6O2S/c1-27-24-31(42-38(46)30-7-3-6-29(26-30)36-9-5-23-48-36)12-15-35(27)47-39-33(8-4-17-41-39)34-16-18-40-37(43-34)25-28-10-13-32(14-11-28)45-21-19-44(2)20-22-45/h3-18,23-24,26H,19-22,25H2,1-2H3,(H,42,46).

What are the key properties of N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide?

N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide has a molecular weight of 652.82 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-thiophen-2-ylbenzamide is sourced from PubChem (CID 58397182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).