[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone

C31H28F2N4O2S — CID 58117901

About [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone

[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone (PubChem CID 58117901) has the molecular formula C31H28F2N4O2S and a molecular weight of 558.65 g/mol. Its IUPAC name is [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
• PubChem CID: 58117901
• Molecular Formula: C31H28F2N4O2S
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.19
• IUPAC Name: [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
• SMILES: Cc1ccc(C(=O)C2(c3ccc(F)cc3)CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C31H28F2N4O2S/c1-20-5-7-21(8-6-20)28(38)31(22-9-11-23(32)12-10-22)14-16-37(17-15-31)30-35-26-13-18-40(39)27(26)29(36-30)34-25-4-2-3-24(33)19-25/h2-12,19H,13-18H2,1H3,(H,34,35,36)
• InChIKey: DLHMAMDOOJGATI-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone?

The IUPAC name of [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone (CID 58117901) is [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2(c3ccc(F)cc3)CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone?

The InChIKey is DLHMAMDOOJGATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O2S/c1-20-5-7-21(8-6-20)28(38)31(22-9-11-23(32)12-10-22)14-16-37(17-15-31)30-35-26-13-18-40(39)27(26)29(36-30)34-25-4-2-3-24(33)19-25/h2-12,19H,13-18H2,1H3,(H,34,35,36).

What are the key properties of [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone?

[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone has a molecular weight of 558.65 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58117901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).