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

C26H29FN6O6S — CID 129101109

IUPAC3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@]2(C)CC(=O)N(C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
InChIInChI=1S/C26H29FN6O6S/c1-15-21-22(36)32(26(2)12-20(35)30(3)14-26)25(37)31(24(21)40-23(15)33-28-7-8-29-33)13-19(39-10-9-34)17-11-16(27)5-6-18(17)38-4/h5-8,11,19,34H,9-10,12-14H2,1-4H3/t19-,26+/m0/s1
InChIKeyIRHZKNVFTZRTQK-AFMDSPMNSA-N
MW572.62 g/mol
LogP1.59
Rot. Bonds9

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

3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101109) has the molecular formula C26H29FN6O6S and a molecular weight of 572.62 g/mol. Its IUPAC name is 3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129101109
Molecular FormulaC26H29FN6O6S
Molecular Weight572.62 g/mol
Exact Mass572.19
IUPAC Name3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@]2(C)CC(=O)N(C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
InChIInChI=1S/C26H29FN6O6S/c1-15-21-22(36)32(26(2)12-20(35)30(3)14-26)25(37)31(24(21)40-23(15)33-28-7-8-29-33)13-19(39-10-9-34)17-11-16(27)5-6-18(17)38-4/h5-8,11,19,34H,9-10,12-14H2,1-4H3/t19-,26+/m0/s1
InChIKeyIRHZKNVFTZRTQK-AFMDSPMNSA-N
XLogP1.59
TPSA133.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101109) is 3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@]2(C)CC(=O)N(C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO.
What is the InChIKey of 3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IRHZKNVFTZRTQK-AFMDSPMNSA-N. The full InChI is InChI=1S/C26H29FN6O6S/c1-15-21-22(36)32(26(2)12-20(35)30(3)14-26)25(37)31(24(21)40-23(15)33-28-7-8-29-33)13-19(39-10-9-34)17-11-16(27)5-6-18(17)38-4/h5-8,11,19,34H,9-10,12-14H2,1-4H3/t19-,26+/m0/s1.
What are the key properties of 3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 572.62 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).