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

C32H36N4O3S — CID 175976164

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

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one (PubChem CID 175976164) has the molecular formula C32H36N4O3S and a molecular weight of 556.73 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-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-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one
• PubChem CID: 175976164
• Molecular Formula: C32H36N4O3S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.25
• IUPAC Name: 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-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)C[C@@H](C)c6ccccc6)CC5)cnc34)ccc21
• InChI: InChI=1S/C32H36N4O3S/c1-21(22-6-4-3-5-7-22)16-28(37)35-14-12-32(39,13-15-35)19-36-20-34-29-26(31(36)38)18-40-30(29)24-8-10-25-23(17-24)9-11-27(25)33-2/h3-8,10,17-18,20-21,27,33,39H,9,11-16,19H2,1-2H3/t21-,27?/m1/s1
• InChIKey: AXSBRJDWQKEXDN-XJQHNOHDSA-N
• XLogP: 4.88
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-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-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]thieno[3,4-d]pyrimidin-4-one (CID 175976164) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-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-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-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-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-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)C[C@@H](C)c6ccccc6)CC5)cnc34)ccc21.

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

The InChIKey is AXSBRJDWQKEXDN-XJQHNOHDSA-N. The full InChI is InChI=1S/C32H36N4O3S/c1-21(22-6-4-3-5-7-22)16-28(37)35-14-12-32(39,13-15-35)19-36-20-34-29-26(31(36)38)18-40-30(29)24-8-10-25-23(17-24)9-11-27(25)33-2/h3-8,10,17-18,20-21,27,33,39H,9,11-16,19H2,1-2H3/t21-,27?/m1/s1.

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

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-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 556.73 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-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 175976164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).