4-[(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]cyclohexane-1-carbonitrile

C33H39FN6O5S — CID 148624767

About 4-[(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]cyclohexane-1-carbonitrile

4-[(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]cyclohexane-1-carbonitrile (PubChem CID 148624767) has the molecular formula C33H39FN6O5S and a molecular weight of 650.78 g/mol. Its IUPAC name is 4-[(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]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(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]cyclohexane-1-carbonitrile
• PubChem CID: 148624767
• Molecular Formula: C33H39FN6O5S
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.27
• IUPAC Name: 4-[(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]cyclohexane-1-carbonitrile
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCC(C#N)CC1
• InChI: InChI=1S/C33H39FN6O5S/c1-19(2)15-27(41)33(4,5)39-29(42)28-20(3)30(40-36-13-14-37-40)46-31(28)38(32(39)43)18-26(24-16-22(34)9-12-25(24)44-6)45-23-10-7-21(17-35)8-11-23/h9,12-14,16,19,21,23,26H,7-8,10-11,15,18H2,1-6H3/t21?,23?,26-/m0/s1
• InChIKey: NGYZKFJSKMZFMN-KXUMESBHSA-N
• XLogP: 5.45
• TPSA: 134.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(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]cyclohexane-1-carbonitrile?

The IUPAC name of 4-[(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]cyclohexane-1-carbonitrile (CID 148624767) is 4-[(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]cyclohexane-1-carbonitrile.

What is the SMILES notation for 4-[(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]cyclohexane-1-carbonitrile?

The canonical SMILES for 4-[(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]cyclohexane-1-carbonitrile is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCC(C#N)CC1.

What is the InChIKey of 4-[(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]cyclohexane-1-carbonitrile?

The InChIKey is NGYZKFJSKMZFMN-KXUMESBHSA-N. The full InChI is InChI=1S/C33H39FN6O5S/c1-19(2)15-27(41)33(4,5)39-29(42)28-20(3)30(40-36-13-14-37-40)46-31(28)38(32(39)43)18-26(24-16-22(34)9-12-25(24)44-6)45-23-10-7-21(17-35)8-11-23/h9,12-14,16,19,21,23,26H,7-8,10-11,15,18H2,1-6H3/t21?,23?,26-/m0/s1.

What are the key properties of 4-[(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]cyclohexane-1-carbonitrile?

4-[(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]cyclohexane-1-carbonitrile has a molecular weight of 650.78 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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]cyclohexane-1-carbonitrile is sourced from PubChem (CID 148624767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).