(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C25H25FN4O6S — CID 58421780

About (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58421780) has the molecular formula C25H25FN4O6S and a molecular weight of 528.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 58421780
• Molecular Formula: C25H25FN4O6S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.15
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)ON4C(=O)CCC4=O)c(C)c23)CC1
• InChI: InChI=1S/C25H25FN4O6S/c1-13-21-23(27-12-28-24(21)37-22(13)25(33)36-30-19(31)9-10-20(30)32)29-17-8-3-14(26)11-18(17)35-16-6-4-15(34-2)5-7-16/h3,8,11-12,15-16H,4-7,9-10H2,1-2H3,(H,27,28,29)
• InChIKey: BHUCXVUIBZNNDU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 58421780) is (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)ON4C(=O)CCC4=O)c(C)c23)CC1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is BHUCXVUIBZNNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O6S/c1-13-21-23(27-12-28-24(21)37-22(13)25(33)36-30-19(31)9-10-20(30)32)29-17-8-3-14(26)11-18(17)35-16-6-4-15(34-2)5-7-16/h3,8,11-12,15-16H,4-7,9-10H2,1-2H3,(H,27,28,29).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58421780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).