N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid

C43H50N6O6S — CID 129110657

About N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid

N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid (PubChem CID 129110657) has the molecular formula C43H50N6O6S and a molecular weight of 778.98 g/mol. Its IUPAC name is N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid
• PubChem CID: 129110657
• Molecular Formula: C43H50N6O6S
• Molecular Weight: 778.98 g/mol
• Exact Mass: 778.35
• IUPAC Name: N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5ccc(CN6CCN(C)CC6)cc5)cnc4N)cc3)c2=O)cc1
• InChI: InChI=1S/C42H46N6O3.CH4O3S/c1-29-3-7-34(8-4-29)38-27-48(26-31-15-21-51-22-16-31)28-39(40(38)49)42(50)45-36-13-11-33(12-14-36)37-23-35(24-44-41(37)43)32-9-5-30(6-10-32)25-47-19-17-46(2)18-20-47;1-5(2,3)4/h3-14,23-24,27-28,31H,15-22,25-26H2,1-2H3,(H2,43,44)(H,45,50);1H3,(H,2,3,4)
• InChIKey: JMRMTDRZAOMCAS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 160.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.98
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
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 N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid?

The IUPAC name of N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid (CID 129110657) is N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid.

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

The canonical SMILES for N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5ccc(CN6CCN(C)CC6)cc5)cnc4N)cc3)c2=O)cc1.

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

The InChIKey is JMRMTDRZAOMCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O3.CH4O3S/c1-29-3-7-34(8-4-29)38-27-48(26-31-15-21-51-22-16-31)28-39(40(38)49)42(50)45-36-13-11-33(12-14-36)37-23-35(24-44-41(37)43)32-9-5-30(6-10-32)25-47-19-17-46(2)18-20-47;1-5(2,3)4/h3-14,23-24,27-28,31H,15-22,25-26H2,1-2H3,(H2,43,44)(H,45,50);1H3,(H,2,3,4).

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

N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid has a molecular weight of 778.98 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid is sourced from PubChem (CID 129110657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).