3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

C33H41FN4O7S — CID 158724656

About 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 158724656) has the molecular formula C33H41FN4O7S and a molecular weight of 656.78 g/mol. Its IUPAC name is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 158724656
• Molecular Formula: C33H41FN4O7S
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.27
• IUPAC Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1c(-n2cccn2)sc2c1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)n2C[C@H](OC1CCOCC1)c1cc(F)ccc1OCCO
• InChI: InChI=1S/C33H41FN4O7S/c1-20(2)17-27(40)33(4,5)38-29(41)28-21(3)30(37-12-6-11-35-37)46-31(28)36(32(38)42)19-26(45-23-9-14-43-15-10-23)24-18-22(34)7-8-25(24)44-16-13-39/h6-8,11-12,18,20,23,26,39H,9-10,13-17,19H2,1-5H3/t26-/m0/s1
• InChIKey: IKIPPQYDOSJYIC-SANMLTNESA-N
• XLogP: 4.52
• TPSA: 126.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 158724656) is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-n2cccn2)sc2c1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)n2C[C@H](OC1CCOCC1)c1cc(F)ccc1OCCO.

What is the InChIKey of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is IKIPPQYDOSJYIC-SANMLTNESA-N. The full InChI is InChI=1S/C33H41FN4O7S/c1-20(2)17-27(40)33(4,5)38-29(41)28-21(3)30(37-12-6-11-35-37)46-31(28)36(32(38)42)19-26(45-23-9-14-43-15-10-23)24-18-22(34)7-8-25(24)44-16-13-39/h6-8,11-12,18,20,23,26,39H,9-10,13-17,19H2,1-5H3/t26-/m0/s1.

What are the key properties of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 656.78 g/mol, XLogP of 4.52, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-[5-fluoro-2-(2-hydroxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158724656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).