6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide

C26H34N8O5S — CID 167101402

About 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide (PubChem CID 167101402) has the molecular formula C26H34N8O5S and a molecular weight of 570.68 g/mol. Its IUPAC name is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide
• PubChem CID: 167101402
• Molecular Formula: C26H34N8O5S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.24
• IUPAC Name: 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide
• SMILES: CCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ccc(N2CCOCC2)cc1N(C)S(C)(=O)=O
• InChI: InChI=1S/C26H34N8O5S/c1-6-39-32-26(35)20-16-27-24(31-25-13-17(2)28-18(3)29-25)15-22(20)30-21-8-7-19(34-9-11-38-12-10-34)14-23(21)33(4)40(5,36)37/h7-8,13-16H,6,9-12H2,1-5H3,(H,32,35)(H2,27,28,29,30,31)
• InChIKey: JOOZATPWSJNKNF-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 150.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide?

The IUPAC name of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide (CID 167101402) is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide?

The canonical SMILES for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ccc(N2CCOCC2)cc1N(C)S(C)(=O)=O.

What is the InChIKey of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide?

The InChIKey is JOOZATPWSJNKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O5S/c1-6-39-32-26(35)20-16-27-24(31-25-13-17(2)28-18(3)29-25)15-22(20)30-21-8-7-19(34-9-11-38-12-10-34)14-23(21)33(4)40(5,36)37/h7-8,13-16H,6,9-12H2,1-5H3,(H,32,35)(H2,27,28,29,30,31).

What are the key properties of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide?

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide has a molecular weight of 570.68 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide is sourced from PubChem (CID 167101402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).