N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide

C₄₁H₄₅N₉O₂ — CID 154631484

About N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide

N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide (PubChem CID 154631484) has the molecular formula C₄₁H₄₅N₉O₂ and a molecular weight of 695.87 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
• PubChem CID: 154631484
• Molecular Formula: C₄₁H₄₅N₉O₂
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.37
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
• SMILES: Cc1ccc(N(C(=O)c2ccc(CN3CCNCC3)cc2)C(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C41H45N9O2/c1-30-5-14-36(26-38(30)46-41-44-17-15-37(45-41)35-4-3-16-43-27-35)50(39(51)33-10-6-31(7-11-33)28-48-20-18-42-19-21-48)40(52)34-12-8-32(9-13-34)29-49-24-22-47(2)23-25-49/h3-17,26-27,42H,18-25,28-29H2,1-2H3,(H,44,45,46)
• InChIKey: OJPZGSSMZZXEBO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 109.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide (CID 154631484) is N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide.

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

The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide is Cc1ccc(N(C(=O)c2ccc(CN3CCNCC3)cc2)C(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is OJPZGSSMZZXEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N9O2/c1-30-5-14-36(26-38(30)46-41-44-17-15-37(45-41)35-4-3-16-43-27-35)50(39(51)33-10-6-31(7-11-33)28-48-20-18-42-19-21-48)40(52)34-12-8-32(9-13-34)29-49-24-22-47(2)23-25-49/h3-17,26-27,42H,18-25,28-29H2,1-2H3,(H,44,45,46).

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

N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide has a molecular weight of 695.87 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide is sourced from PubChem (CID 154631484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154631484 — identifiers, structure, computed properties (public domain)

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