2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile

C113H128F4N26O20S4 — CID 161282920

About 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile

2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile (PubChem CID 161282920) has the molecular formula C113H128F4N26O20S4 and a molecular weight of 2374.69 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile
• PubChem CID: 161282920
• Molecular Formula: C113H128F4N26O20S4
• Molecular Weight: 2374.69 g/mol
• Exact Mass: 2372.86
• IUPAC Name: 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)(C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@H](C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@@H](C)C#N
• InChI: InChI=1S/C31H37FN6O5S.C30H35FN6O5S.2C26H28FN7O5S/c1-18(2)13-24(39)31(6,7)37-26(40)25-19(3)27(38-34-11-12-35-38)44-28(25)36(29(37)41)15-23(43-17-30(4,5)16-33)21-14-20(32)9-10-22(21)42-8;1-17(2)12-24(38)30(5,6)36-26(39)25-19(4)27(37-33-10-11-34-37)43-28(25)35(29(36)40)15-23(42-16-18(3)14-32)21-13-20(31)8-9-22(21)41-7;2*1-14(11-28)13-39-19(17-10-16(27)6-7-18(17)38-5)12-32-23-20(15(2)22(40-23)34-30-8-9-31-34)21(35)33(25(32)37)26(3,4)24(29)36/h9-12,14,18,23H,13,15,17H2,1-8H3;8-11,13,17-18,23H,12,15-16H2,1-7H3;2*6-10,14,19H,12-13H2,1-5H3,(H2,29,36)/t23-;18-,23+;14?,19-;14-,19-/m0100/s1
• InChIKey: VFIFJYJBUQWIPW-IHTGIFKMSA-N
• XLogP: 14.25
• TPSA: 588.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 48
• Rotatable Bonds: 44
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2374.69
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile?

The IUPAC name of 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile (CID 161282920) is 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile.

What is the SMILES notation for 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile?

The canonical SMILES for 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)(C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@H](C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)C#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@@H](C)C#N.

What is the InChIKey of 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile?

The InChIKey is VFIFJYJBUQWIPW-IHTGIFKMSA-N. The full InChI is InChI=1S/C31H37FN6O5S.C30H35FN6O5S.2C26H28FN7O5S/c1-18(2)13-24(39)31(6,7)37-26(40)25-19(3)27(38-34-11-12-35-38)44-28(25)36(29(37)41)15-23(43-17-30(4,5)16-33)21-14-20(32)9-10-22(21)42-8;1-17(2)12-24(38)30(5,6)36-26(39)25-19(4)27(37-33-10-11-34-37)43-28(25)35(29(36)40)15-23(42-16-18(3)14-32)21-13-20(31)8-9-22(21)41-7;2*1-14(11-28)13-39-19(17-10-16(27)6-7-18(17)38-5)12-32-23-20(15(2)22(40-23)34-30-8-9-31-34)21(35)33(25(32)37)26(3,4)24(29)36/h9-12,14,18,23H,13,15,17H2,1-8H3;8-11,13,17-18,23H,12,15-16H2,1-7H3;2*6-10,14,19H,12-13H2,1-5H3,(H2,29,36)/t23-;18-,23+;14?,19-;14-,19-/m0100/s1.

What are the key properties of 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile?

2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile has a molecular weight of 2374.69 g/mol, XLogP of 14.25, 44 rotatable bonds, 2 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[(2S)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2,2-dimethylpropanenitrile;(2R)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile is sourced from PubChem (CID 161282920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).