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

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 Name3-[(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 CID129080316
Molecular FormulaC25H24FN7O5S
Molecular Weight553.58 g/mol
Exact Mass553.15
IUPAC Name3-[(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
XLogP1.99
TPSA146.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).