2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide

C25H28FN5O6S — CID 129182367

About 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 129182367) has the molecular formula C25H28FN5O6S and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide
• PubChem CID: 129182367
• Molecular Formula: C25H28FN5O6S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide
• SMILES: COCCO[C@@H](Cn1c(=O)n(C(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C25H28FN5O6S/c1-14-20-22(33)31(15(2)21(27)32)25(34)29(24(20)38-23(14)30-9-5-8-28-30)13-19(37-11-10-35-3)17-12-16(26)6-7-18(17)36-4/h5-9,12,15,19H,10-11,13H2,1-4H3,(H2,27,32)/t15?,19-/m0/s1
• InChIKey: UTZVKCNTSQKJAM-FUBQLUNQSA-N
• XLogP: 2.32
• TPSA: 132.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
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 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide?

The IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide (CID 129182367) is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide.

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

The canonical SMILES for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide is COCCO[C@@H](Cn1c(=O)n(C(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC.

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

The InChIKey is UTZVKCNTSQKJAM-FUBQLUNQSA-N. The full InChI is InChI=1S/C25H28FN5O6S/c1-14-20-22(33)31(15(2)21(27)32)25(34)29(24(20)38-23(14)30-9-5-8-28-30)13-19(37-11-10-35-3)17-12-16(26)6-7-18(17)36-4/h5-9,12,15,19H,10-11,13H2,1-4H3,(H2,27,32)/t15?,19-/m0/s1.

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

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 545.59 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 129182367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).