3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
C25H24FN7O5S — CID 129080316
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N
InChIInChI=1S/C25H24FN7O5S/c1-14-20-22(35)32(17-6-8-28-21(17)34)25(36)31(24(20)39-23(14)33-29-9-10-30-33)13-19(38-11-3-7-27)16-12-15(26)4-5-18(16)37-2/h4-5,9-10,12,17,19H,3,6,8,11,13H2,1-2H3,(H,28,34)/t17-,19-/m0/s1
InChIKeyQBWBDJGRASHXBJ-HKUYNNGSSA-N
MW553.58 g/mol
LogP1.99
Rot. Bonds9
About 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile (PubChem CID 129080316) has the molecular formula C25H24FN7O5S and a molecular weight of 553.58 g/mol. Its IUPAC name is 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile.
Molecular Properties
| Compound Name | 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile |
|---|---|
| PubChem CID | 129080316 |
| Molecular Formula | C25H24FN7O5S |
| Molecular Weight | 553.58 g/mol |
| Exact Mass | 553.15 |
| IUPAC Name | 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile |
| SMILES | COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N |
| InChI | InChI=1S/C25H24FN7O5S/c1-14-20-22(35)32(17-6-8-28-21(17)34)25(36)31(24(20)39-23(14)33-29-9-10-30-33)13-19(38-11-3-7-27)16-12-15(26)4-5-18(16)37-2/h4-5,9-10,12,17,19H,3,6,8,11,13H2,1-2H3,(H,28,34)/t17-,19-/m0/s1 |
| InChIKey | QBWBDJGRASHXBJ-HKUYNNGSSA-N |
| XLogP | 1.99 |
| TPSA | 146.06 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 39 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 553.58 |
| LogP ≤ 5 | 1.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?
The IUPAC name of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile (CID 129080316) is 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile.
What is the SMILES notation for 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?
The canonical SMILES for 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.
What is the InChIKey of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?
The InChIKey is QBWBDJGRASHXBJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H24FN7O5S/c1-14-20-22(35)32(17-6-8-28-21(17)34)25(36)31(24(20)39-23(14)33-29-9-10-30-33)13-19(38-11-3-7-27)16-12-15(26)4-5-18(16)37-2/h4-5,9-10,12,17,19H,3,6,8,11,13H2,1-2H3,(H,28,34)/t17-,19-/m0/s1.
What are the key properties of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?
3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile has a molecular weight of 553.58 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-2,4-dioxo-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile is sourced from PubChem (CID 129080316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 129080316 — identifiers, structure, computed properties (public domain)
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