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

C24H27FN4O5S — CID 76781878

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

4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 76781878) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 76781878
• Molecular Formula: C24H27FN4O5S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.17
• IUPAC Name: 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC3CCC(NC(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C24H27FN4O5S/c1-12-18-20(26-11-27-21(18)35-19(12)22(30)31)29-16-8-5-13(25)9-17(16)33-15-7-6-14(10-15)28-23(32)34-24(2,3)4/h5,8-9,11,14-15H,6-7,10H2,1-4H3,(H,28,32)(H,30,31)(H,26,27,29)
• InChIKey: KRSMUTVBHKAYMH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 76781878) is 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

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

The canonical SMILES for 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC3CCC(NC(=O)OC(C)(C)C)C3)c12.

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

The InChIKey is KRSMUTVBHKAYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-12-18-20(26-11-27-21(18)35-19(12)22(30)31)29-16-8-5-13(25)9-17(16)33-15-7-6-14(10-15)28-23(32)34-24(2,3)4/h5,8-9,11,14-15H,6-7,10H2,1-4H3,(H,28,32)(H,30,31)(H,26,27,29).

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

4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 502.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 76781878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).