1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C28H31FN6O5S — CID 148900709

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 148900709) has the molecular formula C28H31FN6O5S and a molecular weight of 582.66 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 148900709
• Molecular Formula: C28H31FN6O5S
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.21
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CC(C)C1
• InChI: InChI=1S/C28H31FN6O5S/c1-15-11-18(12-15)40-22(19-13-17(29)5-6-21(19)39-4)14-33-27-23(16(2)26(41-27)35-30-8-9-31-35)25(37)34(28(33)38)20-7-10-32(3)24(20)36/h5-6,8-9,13,15,18,20,22H,7,10-12,14H2,1-4H3/t15?,18?,20-,22+/m1/s1
• InChIKey: PGSRTRREEWESTB-KMOPUDEHSA-N
• XLogP: 3.22
• TPSA: 113.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 148900709) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CC(C)C1.

What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is PGSRTRREEWESTB-KMOPUDEHSA-N. The full InChI is InChI=1S/C28H31FN6O5S/c1-15-11-18(12-15)40-22(19-13-17(29)5-6-21(19)39-4)14-33-27-23(16(2)26(41-27)35-30-8-9-31-35)25(37)34(28(33)38)20-7-10-32(3)24(20)36/h5-6,8-9,13,15,18,20,22H,7,10-12,14H2,1-4H3/t15?,18?,20-,22+/m1/s1.

What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 582.66 g/mol, XLogP of 3.22, 8 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-(3-methylcyclobutyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 148900709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).