2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C36H41FN6O6S — CID 129176824

About 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 129176824) has the molecular formula C36H41FN6O6S and a molecular weight of 704.83 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 129176824
• Molecular Formula: C36H41FN6O6S
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.28
• IUPAC Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[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(-n3nccn3)sc21)OC1CC(OCc2ccccc2)C1
• InChI: InChI=1S/C36H41FN6O6S/c1-21(2)40-34(45)36(4,5)42-31(44)30-22(3)32(43-38-14-15-39-43)50-33(30)41(35(42)46)19-29(27-16-24(37)12-13-28(27)47-6)49-26-17-25(18-26)48-20-23-10-8-7-9-11-23/h7-16,21,25-26,29H,17-20H2,1-6H3,(H,40,45)/t25?,26?,29-/m0/s1
• InChIKey: NXQCGYQCHAHDHX-XSLSENLXSA-N
• XLogP: 5.03
• TPSA: 131.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 129176824) is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[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(-n3nccn3)sc21)OC1CC(OCc2ccccc2)C1.

What is the InChIKey of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The InChIKey is NXQCGYQCHAHDHX-XSLSENLXSA-N. The full InChI is InChI=1S/C36H41FN6O6S/c1-21(2)40-34(45)36(4,5)42-31(44)30-22(3)32(43-38-14-15-39-43)50-33(30)41(35(42)46)19-29(27-16-24(37)12-13-28(27)47-6)49-26-17-25(18-26)48-20-23-10-8-7-9-11-23/h7-16,21,25-26,29H,17-20H2,1-6H3,(H,40,45)/t25?,26?,29-/m0/s1.

What are the key properties of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 704.83 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 129176824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).