5-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-5-methyl-4-oxohexanenitrile

C28H31FN6O5S — CID 140790601

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

5-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-5-methyl-4-oxohexanenitrile (PubChem CID 140790601) has the molecular formula C28H31FN6O5S and a molecular weight of 582.66 g/mol. Its IUPAC name is 5-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-5-methyl-4-oxohexanenitrile.

Molecular Properties

• Compound Name: 5-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-5-methyl-4-oxohexanenitrile
• PubChem CID: 140790601
• Molecular Formula: C28H31FN6O5S
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.21
• IUPAC Name: 5-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-5-methyl-4-oxohexanenitrile
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CCC#N)c(=O)c2c(C)c(-n3nccn3)sc21)OC(C)C
• InChI: InChI=1S/C28H31FN6O5S/c1-16(2)40-21(19-14-18(29)9-10-20(19)39-6)15-33-26-23(17(3)25(41-26)35-31-12-13-32-35)24(37)34(27(33)38)28(4,5)22(36)8-7-11-30/h9-10,12-14,16,21H,7-8,15H2,1-6H3/t21-/m0/s1
• InChIKey: CCGWNMIYJBZCRM-NRFANRHFSA-N
• XLogP: 4.04
• TPSA: 134.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-5-methyl-4-oxohexanenitrile (CID 140790601) is 5-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-5-methyl-4-oxohexanenitrile.

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

The canonical SMILES for 5-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-5-methyl-4-oxohexanenitrile is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CCC#N)c(=O)c2c(C)c(-n3nccn3)sc21)OC(C)C.

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

The InChIKey is CCGWNMIYJBZCRM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31FN6O5S/c1-16(2)40-21(19-14-18(29)9-10-20(19)39-6)15-33-26-23(17(3)25(41-26)35-31-12-13-32-35)24(37)34(27(33)38)28(4,5)22(36)8-7-11-30/h9-10,12-14,16,21H,7-8,15H2,1-6H3/t21-/m0/s1.

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

5-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-5-methyl-4-oxohexanenitrile has a molecular weight of 582.66 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-5-methyl-4-oxohexanenitrile is sourced from PubChem (CID 140790601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).