4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C₂₈H₃₀N₆OS — CID 11691791

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 11691791) has the molecular formula C₂₈H₃₀N₆OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 11691791
• Molecular Formula: C₂₈H₃₀N₆OS
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.22
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(Nc2ncc(-c3ccsc3)cn2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1
• InChI: InChI=1S/C28H30N6OS/c1-20-3-8-25(31-28-29-16-24(17-30-28)23-9-14-36-19-23)15-26(20)32-27(35)22-6-4-21(5-7-22)18-34-12-10-33(2)11-13-34/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,32,35)(H,29,30,31)
• InChIKey: OZDGVHCTQCKTNG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 11691791) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(Nc2ncc(-c3ccsc3)cn2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is OZDGVHCTQCKTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-20-3-8-25(31-28-29-16-24(17-30-28)23-9-14-36-19-23)15-26(20)32-27(35)22-6-4-21(5-7-22)18-34-12-10-33(2)11-13-34/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,32,35)(H,29,30,31).

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 498.66 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 11691791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11691791 — identifiers, structure, computed properties (public domain)

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