2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C58H66F2N14O10S2 — CID 129233415

About 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 129233415) has the molecular formula C58H66F2N14O10S2 and a molecular weight of 1221.38 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 129233415
• Molecular Formula: C58H66F2N14O10S2
• Molecular Weight: 1221.38 g/mol
• Exact Mass: 1220.45
• IUPAC Name: 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3ncc(CC(C)NC(=O)C(C)(C)n4c(=O)c5c(C)c(-n6nccn6)sc5n(C[C@H](OC[C@@H](C)C#N)c5cc(F)ccc5OC)c4=O)n3)sc21)OCC(C)C#N
• InChI: InChI=1S/C58H66F2N14O10S2/c1-30(2)66-53(77)57(8,9)71-48(76)46-35(7)50(86-52(46)70(55(71)79)27-44(84-29-32(4)24-62)40-22-37(60)15-17-42(40)82-13)74-65-25-38(68-74)20-33(5)67-54(78)58(10,11)72-47(75)45-34(6)49(73-63-18-19-64-73)85-51(45)69(56(72)80)26-43(83-28-31(3)23-61)39-21-36(59)14-16-41(39)81-12/h14-19,21-22,25,30-33,43-44H,20,26-29H2,1-13H3,(H,66,77)(H,67,78)/t31-,32?,33?,43-,44-/m0/s1
• InChIKey: FXEIRXDPTKZGJW-ODDVXXCQSA-N
• XLogP: 6.41
• TPSA: 292.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.38
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 129233415) is 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3ncc(CC(C)NC(=O)C(C)(C)n4c(=O)c5c(C)c(-n6nccn6)sc5n(C[C@H](OC[C@@H](C)C#N)c5cc(F)ccc5OC)c4=O)n3)sc21)OCC(C)C#N.

What is the InChIKey of 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The InChIKey is FXEIRXDPTKZGJW-ODDVXXCQSA-N. The full InChI is InChI=1S/C58H66F2N14O10S2/c1-30(2)66-53(77)57(8,9)71-48(76)46-35(7)50(86-52(46)70(55(71)79)27-44(84-29-32(4)24-62)40-22-37(60)15-17-42(40)82-13)74-65-25-38(68-74)20-33(5)67-54(78)58(10,11)72-47(75)45-34(6)49(73-63-18-19-64-73)85-51(45)69(56(72)80)26-43(83-28-31(3)23-61)39-21-36(59)14-16-41(39)81-12/h14-19,21-22,25,30-33,43-44H,20,26-29H2,1-13H3,(H,66,77)(H,67,78)/t31-,32?,33?,43-,44-/m0/s1.

What are the key properties of 2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

2-[1-[(2R)-2-[(2R)-2-cyanopropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 1221.38 g/mol, XLogP of 6.41, 24 rotatable bonds, 2 hydrogen bond donors, and 24 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]-6-[4-[2-[[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-methylpropanoyl]amino]propyl]triazol-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 129233415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).