1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione

C30H32N4O5S — CID 58441673

About 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione

1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione (PubChem CID 58441673) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione
• PubChem CID: 58441673
• Molecular Formula: C30H32N4O5S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione
• SMILES: C=C(C)C(=O)CCC(=O)N1CCC(O)(C#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C30H32N4O5S/c1-20(2)25(36)6-7-26(37)33-12-10-30(38,11-13-33)9-8-23-19-24-27(40-23)29(34-14-16-39-17-15-34)32-28(31-24)21-4-3-5-22(35)18-21/h3-5,18-19,35,38H,1,6-7,10-17H2,2H3
• InChIKey: FPTMZSRLZSGAHQ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione?

The IUPAC name of 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione (CID 58441673) is 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione.

What is the SMILES notation for 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione?

The canonical SMILES for 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione is C=C(C)C(=O)CCC(=O)N1CCC(O)(C#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione?

The InChIKey is FPTMZSRLZSGAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-20(2)25(36)6-7-26(37)33-12-10-30(38,11-13-33)9-8-23-19-24-27(40-23)29(34-14-16-39-17-15-34)32-28(31-24)21-4-3-5-22(35)18-21/h3-5,18-19,35,38H,1,6-7,10-17H2,2H3.

What are the key properties of 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione?

1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione has a molecular weight of 560.68 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione is sourced from PubChem (CID 58441673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).