N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

C33H41FN6O6S — CID 129165695

About N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (PubChem CID 129165695) has the molecular formula C33H41FN6O6S and a molecular weight of 668.79 g/mol. Its IUPAC name is N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
• PubChem CID: 129165695
• Molecular Formula: C33H41FN6O6S
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.28
• IUPAC Name: N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
• SMILES: COc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC2CCCCC2)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
• InChI: InChI=1S/C33H41FN6O6S/c1-20-27-28(41)39(33(2,3)31(42)37-22-8-6-5-7-9-22)32(43)38(30(27)47-29(20)40-35-14-15-36-40)19-26(46-23-12-16-45-17-13-23)24-18-21(34)10-11-25(24)44-4/h10-11,14-15,18,22-23,26H,5-9,12-13,16-17,19H2,1-4H3,(H,37,42)
• InChIKey: IQBNBVFHQBHBJF-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 131.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The IUPAC name of N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (CID 129165695) is N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

What is the SMILES notation for N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The canonical SMILES for N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is COc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC2CCCCC2)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1.

What is the InChIKey of N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The InChIKey is IQBNBVFHQBHBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6O6S/c1-20-27-28(41)39(33(2,3)31(42)37-22-8-6-5-7-9-22)32(43)38(30(27)47-29(20)40-35-14-15-36-40)19-26(46-23-12-16-45-17-13-23)24-18-21(34)10-11-25(24)44-4/h10-11,14-15,18,22-23,26H,5-9,12-13,16-17,19H2,1-4H3,(H,37,42).

What are the key properties of N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide has a molecular weight of 668.79 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 129165695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).