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

C30H37FN4O6S — CID 140790521

About 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)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-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 140790521) has the molecular formula C30H37FN4O6S and a molecular weight of 600.71 g/mol. Its IUPAC name is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)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-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 140790521
• Molecular Formula: C30H37FN4O6S
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.24
• IUPAC Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCO[C@@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C30H37FN4O6S/c1-18(2)15-24(36)30(4,5)35-26(37)25-19(3)27(34-12-8-11-32-34)42-28(25)33(29(35)38)17-23(41-14-13-39-6)21-16-20(31)9-10-22(21)40-7/h8-12,16,18,23H,13-15,17H2,1-7H3/t23-/m0/s1
• InChIKey: PVDNRBLCWVWISZ-QHCPKHFHSA-N
• XLogP: 4.62
• TPSA: 106.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-methoxyphenyl)-2-(2-methoxyethoxy)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-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 140790521) is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)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-methoxyphenyl)-2-(2-methoxyethoxy)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-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COCCO[C@@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC.

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

The InChIKey is PVDNRBLCWVWISZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H37FN4O6S/c1-18(2)15-24(36)30(4,5)35-26(37)25-19(3)27(34-12-8-11-32-34)42-28(25)33(29(35)38)17-23(41-14-13-39-6)21-16-20(31)9-10-22(21)40-7/h8-12,16,18,23H,13-15,17H2,1-7H3/t23-/m0/s1.

What are the key properties of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)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-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 600.71 g/mol, XLogP of 4.62, 13 rotatable bonds, 0 hydrogen bond donors, and 11 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-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 140790521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).