3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile

C30H32FN5O5S — CID 159743952

About 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile

3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile (PubChem CID 159743952) has the molecular formula C30H32FN5O5S and a molecular weight of 593.68 g/mol. Its IUPAC name is 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile
• PubChem CID: 159743952
• Molecular Formula: C30H32FN5O5S
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.21
• IUPAC Name: 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H](C)C(=O)CC2CCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OCCC#N
• InChI: InChI=1S/C30H32FN5O5S/c1-18-26-27(38)36(19(2)23(37)15-20-7-4-8-20)30(39)34(29(26)42-28(18)35-13-6-12-33-35)17-25(41-14-5-11-32)22-16-21(31)9-10-24(22)40-3/h6,9-10,12-13,16,19-20,25H,4-5,7-8,14-15,17H2,1-3H3/t19-,25-/m0/s1
• InChIKey: QCKMJBRABXGTBZ-DFBJGRDBSA-N
• XLogP: 4.86
• TPSA: 121.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile?

The IUPAC name of 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile (CID 159743952) is 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile.

What is the SMILES notation for 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile?

The canonical SMILES for 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H](C)C(=O)CC2CCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OCCC#N.

What is the InChIKey of 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile?

The InChIKey is QCKMJBRABXGTBZ-DFBJGRDBSA-N. The full InChI is InChI=1S/C30H32FN5O5S/c1-18-26-27(38)36(19(2)23(37)15-20-7-4-8-20)30(39)34(29(26)42-28(18)35-13-6-12-33-35)17-25(41-14-5-11-32)22-16-21(31)9-10-24(22)40-3/h6,9-10,12-13,16,19-20,25H,4-5,7-8,14-15,17H2,1-3H3/t19-,25-/m0/s1.

What are the key properties of 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile?

3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile has a molecular weight of 593.68 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-2-[3-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile is sourced from PubChem (CID 159743952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).