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

C27H31FN6O5S — CID 162051753

IUPAC1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCCCO[C@@H](Cn1c(=O)n([C@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C27H31FN6O5S/c1-5-6-13-39-21(18-14-17(28)7-8-20(18)38-4)15-32-26-22(16(2)25(40-26)34-29-10-11-30-34)24(36)33(27(32)37)19-9-12-31(3)23(19)35/h7-8,10-11,14,19,21H,5-6,9,12-13,15H2,1-4H3/t19-,21-/m0/s1
InChIKeyGDRZSCUOVUIKRH-FPOVZHCZSA-N
MW570.65 g/mol
LogP3.22
Rot. Bonds10

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

1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 162051753) has the molecular formula C27H31FN6O5S and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID162051753
Molecular FormulaC27H31FN6O5S
Molecular Weight570.65 g/mol
Exact Mass570.21
IUPAC Name1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCCCO[C@@H](Cn1c(=O)n([C@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C27H31FN6O5S/c1-5-6-13-39-21(18-14-17(28)7-8-20(18)38-4)15-32-26-22(16(2)25(40-26)34-29-10-11-30-34)24(36)33(27(32)37)19-9-12-31(3)23(19)35/h7-8,10-11,14,19,21H,5-6,9,12-13,15H2,1-4H3/t19-,21-/m0/s1
InChIKeyGDRZSCUOVUIKRH-FPOVZHCZSA-N
XLogP3.22
TPSA113.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129101320
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
1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129139927
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129100843
1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129101485
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 159763021
3-(1-ethyl-2-oxopiperidin-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 129101158
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxo-1-propan-2-ylpiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129080222
1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 146217441
1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129080251
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
CID 159791151
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129100849

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-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-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 162051753) is 1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-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-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-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-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is CCCCO[C@@H](Cn1c(=O)n([C@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.
What is the InChIKey of 1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GDRZSCUOVUIKRH-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H31FN6O5S/c1-5-6-13-39-21(18-14-17(28)7-8-20(18)38-4)15-32-26-22(16(2)25(40-26)34-29-10-11-30-34)24(36)33(27(32)37)19-9-12-31(3)23(19)35/h7-8,10-11,14,19,21H,5-6,9,12-13,15H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of 1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 570.65 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-butoxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162051753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).