6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide

C23H28FN7O4S — CID 163387356

About 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide (PubChem CID 163387356) has the molecular formula C23H28FN7O4S and a molecular weight of 517.59 g/mol. Its IUPAC name is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide
• PubChem CID: 163387356
• Molecular Formula: C23H28FN7O4S
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.19
• IUPAC Name: 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide
• SMILES: CCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ccc(F)cc1N(C)S(=O)(=O)CC
• InChI: InChI=1S/C23H28FN7O4S/c1-6-35-30-23(32)17-13-25-21(29-22-10-14(3)26-15(4)27-22)12-19(17)28-18-9-8-16(24)11-20(18)31(5)36(33,34)7-2/h8-13H,6-7H2,1-5H3,(H,30,32)(H2,25,26,27,28,29)
• InChIKey: DXBGDGSIRDQUOS-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide?

The IUPAC name of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide (CID 163387356) is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide.

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

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

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

The InChIKey is DXBGDGSIRDQUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O4S/c1-6-35-30-23(32)17-13-25-21(29-22-10-14(3)26-15(4)27-22)12-19(17)28-18-9-8-16(24)11-20(18)31(5)36(33,34)7-2/h8-13H,6-7H2,1-5H3,(H,30,32)(H2,25,26,27,28,29).

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

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide is sourced from PubChem (CID 163387356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).