[4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C33H40N6O3S — CID 11955425

About [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 11955425) has the molecular formula C33H40N6O3S and a molecular weight of 600.79 g/mol. Its IUPAC name is [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
• PubChem CID: 11955425
• Molecular Formula: C33H40N6O3S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.29
• IUPAC Name: [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
• SMILES: CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCN(CCOCCO)CC3)nc2s1
• InChI: InChI=1S/C33H40N6O3S/c1-2-28-24-29-30(34-33(35-31(29)43-28)39-14-12-36(13-15-39)20-22-42-23-21-40)37-16-18-38(19-17-37)32(41)27-10-8-26(9-11-27)25-6-4-3-5-7-25/h3-11,24,40H,2,12-23H2,1H3
• InChIKey: FGXWDRSCJVQSLP-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

The IUPAC name of [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 11955425) is [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

What is the SMILES notation for [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

The canonical SMILES for [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCN(CCOCCO)CC3)nc2s1.

What is the InChIKey of [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

The InChIKey is FGXWDRSCJVQSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3S/c1-2-28-24-29-30(34-33(35-31(29)43-28)39-14-12-36(13-15-39)20-22-42-23-21-40)37-16-18-38(19-17-37)32(41)27-10-8-26(9-11-27)25-6-4-3-5-7-25/h3-11,24,40H,2,12-23H2,1H3.

What are the key properties of [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

[4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 600.79 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 11955425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).