3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid

C44H50FN5O6S — CID 159732855

About 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid

3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid (PubChem CID 159732855) has the molecular formula C44H50FN5O6S and a molecular weight of 795.98 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid
• PubChem CID: 159732855
• Molecular Formula: C44H50FN5O6S
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.35
• IUPAC Name: 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Cc3ccc(-c4cc(-c5ccc(CN6CCN(C)CC6)c(F)c5)cnc4N)cc3)c2=O)cc1
• InChI: InChI=1S/C43H46FN5O3.CH4O3S/c1-29-3-7-33(8-4-29)38-27-49(25-31-13-19-52-20-14-31)28-39(42(38)51)41(50)21-30-5-9-32(10-6-30)37-22-36(24-46-43(37)45)34-11-12-35(40(44)23-34)26-48-17-15-47(2)16-18-48;1-5(2,3)4/h3-12,22-24,27-28,31H,13-21,25-26H2,1-2H3,(H2,45,46);1H3,(H,2,3,4)
• InChIKey: JJVGUDVUNQTQET-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 148.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.98
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid?

The IUPAC name of 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid (CID 159732855) is 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid.

What is the SMILES notation for 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid?

The canonical SMILES for 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Cc3ccc(-c4cc(-c5ccc(CN6CCN(C)CC6)c(F)c5)cnc4N)cc3)c2=O)cc1.

What is the InChIKey of 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid?

The InChIKey is JJVGUDVUNQTQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN5O3.CH4O3S/c1-29-3-7-33(8-4-29)38-27-49(25-31-13-19-52-20-14-31)28-39(42(38)51)41(50)21-30-5-9-32(10-6-30)37-22-36(24-46-43(37)45)34-11-12-35(40(44)23-34)26-48-17-15-47(2)16-18-48;1-5(2,3)4/h3-12,22-24,27-28,31H,13-21,25-26H2,1-2H3,(H2,45,46);1H3,(H,2,3,4).

What are the key properties of 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid?

3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid has a molecular weight of 795.98 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one;methanesulfonic acid is sourced from PubChem (CID 159732855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).