4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide

C29H31N7OS — CID 138467365

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide (PubChem CID 138467365) has the molecular formula C29H31N7OS and a molecular weight of 525.68 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide
• PubChem CID: 138467365
• Molecular Formula: C29H31N7OS
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.23
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide
• SMILES: Cc1ccc(N(S)C(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H31N7OS/c1-21-5-10-25(18-27(21)33-29-31-13-11-26(32-29)24-4-3-12-30-19-24)36(38)28(37)23-8-6-22(7-9-23)20-35-16-14-34(2)15-17-35/h3-13,18-19,38H,14-17,20H2,1-2H3,(H,31,32,33)
• InChIKey: NTTIHHJHKPSQLB-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 77.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide (CID 138467365) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide.

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

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide is Cc1ccc(N(S)C(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is NTTIHHJHKPSQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7OS/c1-21-5-10-25(18-27(21)33-29-31-13-11-26(32-29)24-4-3-12-30-19-24)36(38)28(37)23-8-6-22(7-9-23)20-35-16-14-34(2)15-17-35/h3-13,18-19,38H,14-17,20H2,1-2H3,(H,31,32,33).

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide has a molecular weight of 525.68 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide is sourced from PubChem (CID 138467365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).