[2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid

C37H38N6O6S — CID 134561293

About [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid

[2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid (PubChem CID 134561293) has the molecular formula C37H38N6O6S and a molecular weight of 694.81 g/mol. Its IUPAC name is [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid
• PubChem CID: 134561293
• Molecular Formula: C37H38N6O6S
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.26
• IUPAC Name: [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid
• SMILES: Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3cnc(-c4cc(-c5cc(C)nc(C)c5)cnc4N)c(CS(=O)(=O)O)c3)c2=O)cc1
• InChI: InChI=1S/C37H38N6O6S/c1-22-4-6-26(7-5-22)32-19-43(18-25-8-10-49-11-9-25)20-33(35(32)44)37(45)42-30-14-29(21-50(46,47)48)34(39-17-30)31-15-28(16-40-36(31)38)27-12-23(2)41-24(3)13-27/h4-7,12-17,19-20,25H,8-11,18,21H2,1-3H3,(H2,38,40)(H,42,45)(H,46,47,48)
• InChIKey: HMXCKFYXJRQYJZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 179.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	5.61
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 [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid?

The IUPAC name of [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid (CID 134561293) is [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid.

What is the SMILES notation for [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid?

The canonical SMILES for [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid is Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3cnc(-c4cc(-c5cc(C)nc(C)c5)cnc4N)c(CS(=O)(=O)O)c3)c2=O)cc1.

What is the InChIKey of [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid?

The InChIKey is HMXCKFYXJRQYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O6S/c1-22-4-6-26(7-5-22)32-19-43(18-25-8-10-49-11-9-25)20-33(35(32)44)37(45)42-30-14-29(21-50(46,47)48)34(39-17-30)31-15-28(16-40-36(31)38)27-12-23(2)41-24(3)13-27/h4-7,12-17,19-20,25H,8-11,18,21H2,1-3H3,(H2,38,40)(H,42,45)(H,46,47,48).

What are the key properties of [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid?

[2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid has a molecular weight of 694.81 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-3-pyridinyl]-5-[[5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carbonyl]amino]-3-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 134561293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).