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

C26H28FN5O6S — CID 129080354

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-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-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080354) has the molecular formula C26H28FN5O6S and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-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-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129080354
• Molecular Formula: C26H28FN5O6S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.17
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCO[C@@H](Cn1c(=O)n([C@@H]2CCNC2=O)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C26H28FN5O6S/c1-15-21-23(34)32(18-7-9-28-22(18)33)26(35)30(25(21)39-24(15)31-10-4-8-29-31)14-20(38-12-11-36-2)17-13-16(27)5-6-19(17)37-3/h4-6,8,10,13,18,20H,7,9,11-12,14H2,1-3H3,(H,28,33)/t18-,20+/m1/s1
• InChIKey: LMDKFGRXMIDKKL-QUCCMNQESA-N
• XLogP: 2.33
• TPSA: 118.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
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-[(3R)-2-oxopyrrolidin-3-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-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 129080354) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-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-[(3R)-2-oxopyrrolidin-3-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-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COCCO[C@@H](Cn1c(=O)n([C@@H]2CCNC2=O)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-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is LMDKFGRXMIDKKL-QUCCMNQESA-N. The full InChI is InChI=1S/C26H28FN5O6S/c1-15-21-23(34)32(18-7-9-28-22(18)33)26(35)30(25(21)39-24(15)31-10-4-8-29-31)14-20(38-12-11-36-2)17-13-16(27)5-6-19(17)37-3/h4-6,8,10,13,18,20H,7,9,11-12,14H2,1-3H3,(H,28,33)/t18-,20+/m1/s1.

What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-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-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 557.60 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 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-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).