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

C25H27FN6O6S — CID 129080224

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-5-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@]2(C)CNC(=O)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
InChIInChI=1S/C25H27FN6O6S/c1-14-20-21(35)31(25(2)11-19(34)27-13-25)24(36)30(23(20)39-22(14)32-28-6-7-29-32)12-18(38-9-8-33)16-10-15(26)4-5-17(16)37-3/h4-7,10,18,33H,8-9,11-13H2,1-3H3,(H,27,34)/t18-,25+/m0/s1
InChIKeyWFDJIEQYVFVLMF-AVRWGWEMSA-N
MW558.59 g/mol
LogP1.25
Rot. Bonds9

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-5-oxopyrrolidin-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)-3-methyl-5-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080224) has the molecular formula C25H27FN6O6S and a molecular weight of 558.59 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-5-oxopyrrolidin-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)-3-methyl-5-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080224
Molecular FormulaC25H27FN6O6S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-5-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@]2(C)CNC(=O)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
InChIInChI=1S/C25H27FN6O6S/c1-14-20-21(35)31(25(2)11-19(34)27-13-25)24(36)30(23(20)39-22(14)32-28-6-7-29-32)12-18(38-9-8-33)16-10-15(26)4-5-17(16)37-3/h4-7,10,18,33H,8-9,11-13H2,1-3H3,(H,27,34)/t18-,25+/m0/s1
InChIKeyWFDJIEQYVFVLMF-AVRWGWEMSA-N
XLogP1.25
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-5-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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-5-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080224) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-5-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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-5-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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-5-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@@]2(C)CNC(=O)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)-3-methyl-5-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WFDJIEQYVFVLMF-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H27FN6O6S/c1-14-20-21(35)31(25(2)11-19(34)27-13-25)24(36)30(23(20)39-22(14)32-28-6-7-29-32)12-18(38-9-8-33)16-10-15(26)4-5-17(16)37-3/h4-7,10,18,33H,8-9,11-13H2,1-3H3,(H,27,34)/t18-,25+/m0/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-5-oxopyrrolidin-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)-3-methyl-5-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 558.59 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 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)-3-methyl-5-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).