6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide

C25H33N7O3S — CID 170285405

About 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide (PubChem CID 170285405) has the molecular formula C25H33N7O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide
• PubChem CID: 170285405
• Molecular Formula: C25H33N7O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.24
• IUPAC Name: 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide
• SMILES: CCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ccc(OC(C)C)cc1N(C)SC
• InChI: InChI=1S/C25H33N7O3S/c1-8-34-31-25(33)19-14-26-23(30-24-11-16(4)27-17(5)28-24)13-21(19)29-20-10-9-18(35-15(2)3)12-22(20)32(6)36-7/h9-15H,8H2,1-7H3,(H,31,33)(H2,26,27,28,29,30)
• InChIKey: PUARZPCPFLDQGP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_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(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide?

The IUPAC name of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide (CID 170285405) is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide.

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

The canonical SMILES for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ccc(OC(C)C)cc1N(C)SC.

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

The InChIKey is PUARZPCPFLDQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3S/c1-8-34-31-25(33)19-14-26-23(30-24-11-16(4)27-17(5)28-24)13-21(19)29-20-10-9-18(35-15(2)3)12-22(20)32(6)36-7/h9-15H,8H2,1-7H3,(H,31,33)(H2,26,27,28,29,30).

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

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfanyl)amino]-4-propan-2-yloxyanilino]pyridine-3-carboxamide is sourced from PubChem (CID 170285405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).