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

C29H32FN5O5S — CID 160864118

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

3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile (PubChem CID 160864118) has the molecular formula C29H32FN5O5S and a molecular weight of 581.67 g/mol. Its IUPAC name is 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
• PubChem CID: 160864118
• Molecular Formula: C29H32FN5O5S
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.21
• IUPAC Name: 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
• SMILES: CCCC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3cccn3)sc2n(C[C@H](OCCC#N)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C29H32FN5O5S/c1-6-9-23(36)29(3,4)35-25(37)24-18(2)26(34-14-8-13-32-34)41-27(24)33(28(35)38)17-22(40-15-7-12-31)20-16-19(30)10-11-21(20)39-5/h8,10-11,13-14,16,22H,6-7,9,15,17H2,1-5H3/t22-/m0/s1
• InChIKey: SKWMLVITIMBFAC-QFIPXVFZSA-N
• XLogP: 4.64
• TPSA: 121.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.64
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)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?

The IUPAC name of 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile (CID 160864118) is 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile.

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

The canonical SMILES for 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile is CCCC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3cccn3)sc2n(C[C@H](OCCC#N)c2cc(F)ccc2OC)c1=O.

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

The InChIKey is SKWMLVITIMBFAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32FN5O5S/c1-6-9-23(36)29(3,4)35-25(37)24-18(2)26(34-14-8-13-32-34)41-27(24)33(28(35)38)17-22(40-15-7-12-31)20-16-19(30)10-11-21(20)39-5/h8,10-11,13-14,16,22H,6-7,9,15,17H2,1-5H3/t22-/m0/s1.

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

3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile has a molecular weight of 581.67 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile is sourced from PubChem (CID 160864118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).