1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C28H33FN6O6S — CID 129080226

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C(=O)C(C)C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
InChIInChI=1S/C28H33FN6O6S/c1-16(2)24(37)32-10-7-19(14-32)34-25(38)23-17(3)26(35-30-8-9-31-35)42-27(23)33(28(34)39)15-22(41-12-11-36)20-13-18(29)5-6-21(20)40-4/h5-6,8-9,13,16,19,22,36H,7,10-12,14-15H2,1-4H3/t19-,22+/m1/s1
InChIKeyVWQMPKWCTBZDMB-KNQAVFIVSA-N
MW600.67 g/mol
LogP2.44
Rot. Bonds10

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080226) has the molecular formula C28H33FN6O6S and a molecular weight of 600.67 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080226
Molecular FormulaC28H33FN6O6S
Molecular Weight600.67 g/mol
Exact Mass600.22
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C(=O)C(C)C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
InChIInChI=1S/C28H33FN6O6S/c1-16(2)24(37)32-10-7-19(14-32)34-25(38)23-17(3)26(35-30-8-9-31-35)42-27(23)33(28(34)39)15-22(41-12-11-36)20-13-18(29)5-6-21(20)40-4/h5-6,8-9,13,16,19,22,36H,7,10-12,14-15H2,1-4H3/t19-,22+/m1/s1
InChIKeyVWQMPKWCTBZDMB-KNQAVFIVSA-N
XLogP2.44
TPSA133.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080226) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-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(=O)C(C)C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO.
What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VWQMPKWCTBZDMB-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H33FN6O6S/c1-16(2)24(37)32-10-7-19(14-32)34-25(38)23-17(3)26(35-30-8-9-31-35)42-27(23)33(28(34)39)15-22(41-12-11-36)20-13-18(29)5-6-21(20)40-4/h5-6,8-9,13,16,19,22,36H,7,10-12,14-15H2,1-4H3/t19-,22+/m1/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 600.67 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).