3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one

C32H34F2N4O3S — CID 175976197

About 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one

3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one (PubChem CID 175976197) has the molecular formula C32H34F2N4O3S and a molecular weight of 592.71 g/mol. Its IUPAC name is 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one
• PubChem CID: 175976197
• Molecular Formula: C32H34F2N4O3S
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.23
• IUPAC Name: 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one
• SMILES: CNC1CCc2cc(-c3scc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)F)CC5)cnc34)ccc21
• InChI: InChI=1S/C32H34F2N4O3S/c1-35-26-10-8-21-15-22(7-9-23(21)26)29-28-25(17-42-29)31(40)38(19-36-28)18-32(41)11-13-37(14-12-32)27(39)16-24(30(33)34)20-5-3-2-4-6-20/h2-7,9,15,17,19,24,26,30,35,41H,8,10-14,16,18H2,1H3
• InChIKey: VLGUPKGNGFREJG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one (CID 175976197) is 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one is CNC1CCc2cc(-c3scc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)F)CC5)cnc34)ccc21.

What is the InChIKey of 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one?

The InChIKey is VLGUPKGNGFREJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O3S/c1-35-26-10-8-21-15-22(7-9-23(21)26)29-28-25(17-42-29)31(40)38(19-36-28)18-32(41)11-13-37(14-12-32)27(39)16-24(30(33)34)20-5-3-2-4-6-20/h2-7,9,15,17,19,24,26,30,35,41H,8,10-14,16,18H2,1H3.

What are the key properties of 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one?

3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one has a molecular weight of 592.71 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175976197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).