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

C30H25F3N4O2S — CID 58117713

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

[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-fluorophenyl)methanone (PubChem CID 58117713) has the molecular formula C30H25F3N4O2S and a molecular weight of 562.62 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-fluorophenyl)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-fluorophenyl)methanone
• PubChem CID: 58117713
• Molecular Formula: C30H25F3N4O2S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.17
• IUPAC Name: [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-fluorophenyl)methanone
• SMILES: O=C(c1ccc(F)cc1)C1(c2ccc(F)cc2)CCN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)CC1
• InChI: InChI=1S/C30H25F3N4O2S/c31-21-8-4-19(5-9-21)27(38)30(20-6-10-22(32)11-7-20)13-15-37(16-14-30)29-35-25-12-17-40(39)26(25)28(36-29)34-24-3-1-2-23(33)18-24/h1-11,18H,12-17H2,(H,34,35,36)
• InChIKey: PHSRVFFKQUICOS-UHFFFAOYSA-N
• XLogP: 5.72
• 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	562.62
LogP ≤ 5	5.72
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-fluorophenyl)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-fluorophenyl)methanone (CID 58117713) is [1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methanone is O=C(c1ccc(F)cc1)C1(c2ccc(F)cc2)CCN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)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-fluorophenyl)methanone?

The InChIKey is PHSRVFFKQUICOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O2S/c31-21-8-4-19(5-9-21)27(38)30(20-6-10-22(32)11-7-20)13-15-37(16-14-30)29-35-25-12-17-40(39)26(25)28(36-29)34-24-3-1-2-23(33)18-24/h1-11,18H,12-17H2,(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-fluorophenyl)methanone?

[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-fluorophenyl)piperidin-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 562.62 g/mol, XLogP of 5.72, 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-fluorophenyl)methanone is sourced from PubChem (CID 58117713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).