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

C27H29FN6O6S — CID 129080296

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
InChIInChI=1S/C27H29FN6O6S/c1-15-22-24(36)33(19-5-8-29-23(19)35)27(37)32(26(22)41-25(15)34-30-9-10-31-34)14-21(40-17-6-11-39-12-7-17)18-13-16(28)3-4-20(18)38-2/h3-4,9-10,13,17,19,21H,5-8,11-12,14H2,1-2H3,(H,29,35)/t19?,21-/m0/s1
InChIKeyUNBALTRFYAIKKN-QWAKEFERSA-N
MW584.63 g/mol
LogP2.26
Rot. Bonds8

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080296) has the molecular formula C27H29FN6O6S and a molecular weight of 584.63 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-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-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080296
Molecular FormulaC27H29FN6O6S
Molecular Weight584.63 g/mol
Exact Mass584.19
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
InChIInChI=1S/C27H29FN6O6S/c1-15-22-24(36)33(19-5-8-29-23(19)35)27(37)32(26(22)41-25(15)34-30-9-10-31-34)14-21(40-17-6-11-39-12-7-17)18-13-16(28)3-4-20(18)38-2/h3-4,9-10,13,17,19,21H,5-8,11-12,14H2,1-2H3,(H,29,35)/t19?,21-/m0/s1
InChIKeyUNBALTRFYAIKKN-QWAKEFERSA-N
XLogP2.26
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-(oxan-4-yloxy)ethyl]-5-methyl-3-(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-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080296) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(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-(oxan-4-yloxy)ethyl]-5-methyl-3-(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-(oxan-4-yloxy)ethyl]-5-methyl-3-(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(C2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1.
What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UNBALTRFYAIKKN-QWAKEFERSA-N. The full InChI is InChI=1S/C27H29FN6O6S/c1-15-22-24(36)33(19-5-8-29-23(19)35)27(37)32(26(22)41-25(15)34-30-9-10-31-34)14-21(40-17-6-11-39-12-7-17)18-13-16(28)3-4-20(18)38-2/h3-4,9-10,13,17,19,21H,5-8,11-12,14H2,1-2H3,(H,29,35)/t19?,21-/m0/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 584.63 g/mol, XLogP of 2.26, 8 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-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).