azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride

C96H99ClF4N28O21S4 — CID 160570051

About azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride

azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride (PubChem CID 160570051) has the molecular formula C96H99ClF4N28O21S4 and a molecular weight of 2220.74 g/mol. Its IUPAC name is azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride
• PubChem CID: 160570051
• Molecular Formula: C96H99ClF4N28O21S4
• Molecular Weight: 2220.74 g/mol
• Exact Mass: 2218.60
• IUPAC Name: azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H](C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.Cl.N
• InChI: InChI=1S/3C24H24FN7O5S.C24H23FN6O6S.ClH.H3N/c3*1-13-19-21(34)31(14(2)20(27)33)24(35)30(23(19)38-22(13)32-28-8-9-29-32)12-18(37-10-4-7-26)16-11-15(25)5-6-17(16)36-3;1-13-19-20(32)30(14(2)23(33)34)24(35)29(22(19)38-21(13)31-27-8-9-28-31)12-18(37-10-4-7-26)16-11-15(25)5-6-17(16)36-3;;/h3*5-6,8-9,11,14,18H,4,10,12H2,1-3H3,(H2,27,33);5-6,8-9,11,14,18H,4,10,12H2,1-3H3,(H,33,34);1H;1H3/t14?,18-;14-,18+;14-,18-;14?,18-;;/m0100../s1
• InChIKey: ZBJLYPZTMDUPHF-CCIPIFDKSA-N
• XLogP: 9.10
• TPSA: 669.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 40
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.74
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride?

The IUPAC name of azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride (CID 160570051) is azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride.

What is the SMILES notation for azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride?

The canonical SMILES for azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H](C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(N)=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.Cl.N.

What is the InChIKey of azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride?

The InChIKey is ZBJLYPZTMDUPHF-CCIPIFDKSA-N. The full InChI is InChI=1S/3C24H24FN7O5S.C24H23FN6O6S.ClH.H3N/c3*1-13-19-21(34)31(14(2)20(27)33)24(35)30(23(19)38-22(13)32-28-8-9-29-32)12-18(37-10-4-7-26)16-11-15(25)5-6-17(16)36-3;1-13-19-20(32)30(14(2)23(33)34)24(35)29(22(19)38-21(13)31-27-8-9-28-31)12-18(37-10-4-7-26)16-11-15(25)5-6-17(16)36-3;;/h3*5-6,8-9,11,14,18H,4,10,12H2,1-3H3,(H2,27,33);5-6,8-9,11,14,18H,4,10,12H2,1-3H3,(H,33,34);1H;1H3/t14?,18-;14-,18+;14-,18-;14?,18-;;/m0100../s1.

What are the key properties of azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride?

azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride has a molecular weight of 2220.74 g/mol, XLogP of 9.10, 40 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 160570051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).