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

C28H31FN6O6S — CID 129080248

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
InChIInChI=1S/C28H31FN6O6S/c1-16-23-25(37)34(20-4-3-9-30-24(20)36)28(38)33(27(23)42-26(16)35-31-10-11-32-35)15-22(41-18-7-12-40-13-8-18)19-14-17(29)5-6-21(19)39-2/h5-6,10-11,14,18,20,22H,3-4,7-9,12-13,15H2,1-2H3,(H,30,36)/t20-,22-/m0/s1
InChIKeyLNOGYDVDHJFJNM-UNMCSNQZSA-N
MW598.66 g/mol
LogP2.65
Rot. Bonds8

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxopiperidin-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-[(3S)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080248) has the molecular formula C28H31FN6O6S and a molecular weight of 598.66 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxopiperidin-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-[(3S)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080248
Molecular FormulaC28H31FN6O6S
Molecular Weight598.66 g/mol
Exact Mass598.20
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
InChIInChI=1S/C28H31FN6O6S/c1-16-23-25(37)34(20-4-3-9-30-24(20)36)28(38)33(27(23)42-26(16)35-31-10-11-32-35)15-22(41-18-7-12-40-13-8-18)19-14-17(29)5-6-21(19)39-2/h5-6,10-11,14,18,20,22H,3-4,7-9,12-13,15H2,1-2H3,(H,30,36)/t20-,22-/m0/s1
InChIKeyLNOGYDVDHJFJNM-UNMCSNQZSA-N
XLogP2.65
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxopiperidin-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-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxopiperidin-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-[(3S)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080248) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxopiperidin-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-[(3S)-2-oxopiperidin-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-[(3S)-2-oxopiperidin-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]2CCCNC2=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-[(3S)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is LNOGYDVDHJFJNM-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H31FN6O6S/c1-16-23-25(37)34(20-4-3-9-30-24(20)36)28(38)33(27(23)42-26(16)35-31-10-11-32-35)15-22(41-18-7-12-40-13-8-18)19-14-17(29)5-6-21(19)39-2/h5-6,10-11,14,18,20,22H,3-4,7-9,12-13,15H2,1-2H3,(H,30,36)/t20-,22-/m0/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[(3S)-2-oxopiperidin-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-[(3S)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 598.66 g/mol, XLogP of 2.65, 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-[(3S)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).