3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile

C27H29FN6O5S — CID 147262177

About 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile

3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile (PubChem CID 147262177) has the molecular formula C27H29FN6O5S and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-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-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
• PubChem CID: 147262177
• Molecular Formula: C27H29FN6O5S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.19
• IUPAC Name: 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
• SMILES: CCC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OCCC#N)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C27H29FN6O5S/c1-6-21(35)27(3,4)33-23(36)22-16(2)24(34-30-11-12-31-34)40-25(22)32(26(33)37)15-20(39-13-7-10-29)18-14-17(28)8-9-19(18)38-5/h8-9,11-12,14,20H,6-7,13,15H2,1-5H3/t20-/m0/s1
• InChIKey: COTXUYXYZJRGMT-FQEVSTJZSA-N
• XLogP: 3.65
• TPSA: 134.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
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-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-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-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile (CID 147262177) is 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-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-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-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-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile is CCC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OCCC#N)c2cc(F)ccc2OC)c1=O.

What is the InChIKey of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?

The InChIKey is COTXUYXYZJRGMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29FN6O5S/c1-6-21(35)27(3,4)33-23(36)22-16(2)24(34-30-11-12-31-34)40-25(22)32(26(33)37)15-20(39-13-7-10-29)18-14-17(28)8-9-19(18)38-5/h8-9,11-12,14,20H,6-7,13,15H2,1-5H3/t20-/m0/s1.

What are the key properties of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?

3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile has a molecular weight of 568.63 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 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-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile is sourced from PubChem (CID 147262177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).