3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

C34H43FN4O7S — CID 146953401

About 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 146953401) has the molecular formula C34H43FN4O7S and a molecular weight of 670.80 g/mol. Its IUPAC name is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 146953401
• Molecular Formula: C34H43FN4O7S
• Molecular Weight: 670.80 g/mol
• Exact Mass: 670.28
• IUPAC Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCOCC1
• InChI: InChI=1S/C34H43FN4O7S/c1-21(2)18-28(40)34(4,5)39-30(41)29-22(3)31(38-13-7-12-36-38)47-32(29)37(33(39)42)20-27(46-24-10-14-44-15-11-24)25-19-23(35)8-9-26(25)45-17-16-43-6/h7-9,12-13,19,21,24,27H,10-11,14-18,20H2,1-6H3/t27-/m0/s1
• InChIKey: AJDYRNVKEMWCHP-MHZLTWQESA-N
• XLogP: 5.17
• TPSA: 115.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 146953401) is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COCCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCOCC1.

What is the InChIKey of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is AJDYRNVKEMWCHP-MHZLTWQESA-N. The full InChI is InChI=1S/C34H43FN4O7S/c1-21(2)18-28(40)34(4,5)39-30(41)29-22(3)31(38-13-7-12-36-38)47-32(29)37(33(39)42)20-27(46-24-10-14-44-15-11-24)25-19-23(35)8-9-26(25)45-17-16-43-6/h7-9,12-13,19,21,24,27H,10-11,14-18,20H2,1-6H3/t27-/m0/s1.

What are the key properties of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 670.80 g/mol, XLogP of 5.17, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146953401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).