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

C29H35FN4O6S — CID 157342038

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(5-methyl-3-oxohexan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 157342038) has the molecular formula C29H35FN4O6S and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(5-methyl-3-oxohexan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(5-methyl-3-oxohexan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 157342038
• Molecular Formula: C29H35FN4O6S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.23
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(5-methyl-3-oxohexan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCO[C@@H](Cn1c(=O)n(C(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C29H35FN4O6S/c1-17(2)14-22(35)19(4)34-26(36)25-18(3)27(33-11-7-10-31-33)41-28(25)32(29(34)37)16-24(40-13-12-38-5)21-15-20(30)8-9-23(21)39-6/h7-11,15,17,19,24H,12-14,16H2,1-6H3/t19?,24-/m0/s1
• InChIKey: BGMXJNFSDUCQJJ-WIIYFNMSSA-N
• XLogP: 4.45
• TPSA: 106.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.45
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 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(5-methyl-3-oxohexan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(5-methyl-3-oxohexan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 157342038) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(5-methyl-3-oxohexan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

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

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

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

The InChIKey is BGMXJNFSDUCQJJ-WIIYFNMSSA-N. The full InChI is InChI=1S/C29H35FN4O6S/c1-17(2)14-22(35)19(4)34-26(36)25-18(3)27(33-11-7-10-31-33)41-28(25)32(29(34)37)16-24(40-13-12-38-5)21-15-20(30)8-9-23(21)39-6/h7-11,15,17,19,24H,12-14,16H2,1-6H3/t19?,24-/m0/s1.

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(5-methyl-3-oxohexan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 586.69 g/mol, XLogP of 4.45, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(5-methyl-3-oxohexan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 157342038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).