4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C23H25FN4O5S — CID 67396573

About 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 67396573) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 67396573
• Molecular Formula: C23H25FN4O5S
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.15
• IUPAC Name: 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(C(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C23H25FN4O5S/c1-12-17-19(25-11-26-20(17)34-18(12)21(29)30)27-15-6-5-13(24)9-16(15)32-14-7-8-28(10-14)22(31)33-23(2,3)4/h5-6,9,11,14H,7-8,10H2,1-4H3,(H,29,30)(H,25,26,27)
• InChIKey: BEYCMPVDBWSHDX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 67396573) is 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(C(=O)OC(C)(C)C)C3)c12.

What is the InChIKey of 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is BEYCMPVDBWSHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-12-17-19(25-11-26-20(17)34-18(12)21(29)30)27-15-6-5-13(24)9-16(15)32-14-7-8-28(10-14)22(31)33-23(2,3)4/h5-6,9,11,14H,7-8,10H2,1-4H3,(H,29,30)(H,25,26,27).

What are the key properties of 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?

4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67396573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).