diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate

C27H27FN4O4S — CID 68622433

About diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate

diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate (PubChem CID 68622433) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate
• PubChem CID: 68622433
• Molecular Formula: C27H27FN4O4S
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.17
• IUPAC Name: diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)c1nc(NCc2cccc(C)n2)c2c(-c3ccc(F)cc3)c(C)sc2n1
• InChI: InChI=1S/C27H27FN4O4S/c1-5-35-26(33)22(27(34)36-6-2)24-31-23(29-14-19-9-7-8-15(3)30-19)21-20(16(4)37-25(21)32-24)17-10-12-18(28)13-11-17/h7-13,22H,5-6,14H2,1-4H3,(H,29,31,32)
• InChIKey: HURHQMNRKTWOST-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate?

The IUPAC name of diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate (CID 68622433) is diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate.

What is the SMILES notation for diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate?

The canonical SMILES for diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(NCc2cccc(C)n2)c2c(-c3ccc(F)cc3)c(C)sc2n1.

What is the InChIKey of diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate?

The InChIKey is HURHQMNRKTWOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-5-35-26(33)22(27(34)36-6-2)24-31-23(29-14-19-9-7-8-15(3)30-19)21-20(16(4)37-25(21)32-24)17-10-12-18(28)13-11-17/h7-13,22H,5-6,14H2,1-4H3,(H,29,31,32).

What are the key properties of diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate?

diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate has a molecular weight of 522.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate is sourced from PubChem (CID 68622433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).