4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid

C39H39N7O7S2 — CID 11366281

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid (PubChem CID 11366281) has the molecular formula C39H39N7O7S2 and a molecular weight of 781.92 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid
• PubChem CID: 11366281
• Molecular Formula: C39H39N7O7S2
• Molecular Weight: 781.92 g/mol
• Exact Mass: 781.24
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
• InChI: InChI=1S/C29H31N7O.C10H8O6S2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-6H,(H,11,12,13)(H,14,15,16)
• InChIKey: HXYOSAFZXPOYPT-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 195.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.92
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_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]benzamide;naphthalene-1,5-disulfonic acid?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid (CID 11366281) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid?

The InChIKey is HXYOSAFZXPOYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O.C10H8O6S2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-6H,(H,11,12,13)(H,14,15,16).

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid?

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid has a molecular weight of 781.92 g/mol, XLogP of 5.92, 9 rotatable bonds, 4 hydrogen bond donors, and 11 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]benzamide;naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 11366281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).