[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate

C55H56N8O9S2 — CID 91194487

About [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate

[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate (PubChem CID 91194487) has the molecular formula C55H56N8O9S2 and a molecular weight of 1037.23 g/mol. Its IUPAC name is [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate.

Molecular Properties

• Compound Name: [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
• PubChem CID: 91194487
• Molecular Formula: C55H56N8O9S2
• Molecular Weight: 1037.23 g/mol
• Exact Mass: 1036.36
• IUPAC Name: [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
• SMILES: COC(=O)c1ccc(OC(=O)c2ccc(O)cc2OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
• InChI: InChI=1S/C55H56N8O9S2/c1-69-54(67)42-15-13-41(25-47(42)71-29-40(66)27-57-37-18-22-63(23-19-37)51-49-45(35-10-6-3-7-11-35)31-74-53(49)61-33-59-51)72-55(68)43-14-12-38(64)24-46(43)70-28-39(65)26-56-36-16-20-62(21-17-36)50-48-44(34-8-4-2-5-9-34)30-73-52(48)60-32-58-50/h2-15,24-25,30-33,36-37,39-40,56-57,64-66H,16-23,26-29H2,1H3
• InChIKey: SHJZNQAYGLGVHR-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 213.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.23
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?

The IUPAC name of [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate (CID 91194487) is [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate.

What is the SMILES notation for [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?

The canonical SMILES for [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate is COC(=O)c1ccc(OC(=O)c2ccc(O)cc2OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.

What is the InChIKey of [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?

The InChIKey is SHJZNQAYGLGVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56N8O9S2/c1-69-54(67)42-15-13-41(25-47(42)71-29-40(66)27-57-37-18-22-63(23-19-37)51-49-45(35-10-6-3-7-11-35)31-74-53(49)61-33-59-51)72-55(68)43-14-12-38(64)24-46(43)70-28-39(65)26-56-36-16-20-62(21-17-36)50-48-44(34-8-4-2-5-9-34)30-73-52(48)60-32-58-50/h2-15,24-25,30-33,36-37,39-40,56-57,64-66H,16-23,26-29H2,1H3.

What are the key properties of [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?

[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate has a molecular weight of 1037.23 g/mol, XLogP of 7.74, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate is sourced from PubChem (CID 91194487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).