[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate

C30H31F3N4O6S — CID 58441594

About [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate

[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 58441594) has the molecular formula C30H31F3N4O6S and a molecular weight of 632.66 g/mol. Its IUPAC name is [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 58441594
• Molecular Formula: C30H31F3N4O6S
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.19
• IUPAC Name: [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: C/C=C/C(=O)CCC(=O)N1CCC(c2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)C(OC(=O)C(F)(F)F)C1
• InChI: InChI=1S/C30H31F3N4O6S/c1-2-4-19(38)7-8-25(40)37-10-9-21(23(17-37)43-29(41)30(31,32)33)24-16-22-26(44-24)28(36-11-13-42-14-12-36)35-27(34-22)18-5-3-6-20(39)15-18/h2-6,15-16,21,23,39H,7-14,17H2,1H3/b4-2+
• InChIKey: PXWBUWDZOHGSJS-DUXPYHPUSA-N
• XLogP: 4.62
• TPSA: 122.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate (CID 58441594) is [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate is C/C=C/C(=O)CCC(=O)N1CCC(c2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)C(OC(=O)C(F)(F)F)C1.

What is the InChIKey of [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is PXWBUWDZOHGSJS-DUXPYHPUSA-N. The full InChI is InChI=1S/C30H31F3N4O6S/c1-2-4-19(38)7-8-25(40)37-10-9-21(23(17-37)43-29(41)30(31,32)33)24-16-22-26(44-24)28(36-11-13-42-14-12-36)35-27(34-22)18-5-3-6-20(39)15-18/h2-6,15-16,21,23,39H,7-14,17H2,1H3/b4-2+.

What are the key properties of [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate?

[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 632.66 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 58441594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).