1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

C35H42FN5O7S — CID 129182555

About 1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129182555) has the molecular formula C35H42FN5O7S and a molecular weight of 695.81 g/mol. Its IUPAC name is 1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129182555
• Molecular Formula: C35H42FN5O7S
• Molecular Weight: 695.81 g/mol
• Exact Mass: 695.28
• IUPAC Name: 1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1c(-n2cccn2)sc2c1c(=O)n(C(C)(C)C(=O)N1CCCC1)c(=O)n2C[C@H](OC1CCOCC1)c1cc(F)ccc1OCC1COC1
• InChI: InChI=1S/C35H42FN5O7S/c1-22-29-30(42)41(35(2,3)33(43)38-12-4-5-13-38)34(44)39(32(29)49-31(22)40-14-6-11-37-40)18-28(48-25-9-15-45-16-10-25)26-17-24(36)7-8-27(26)47-21-23-19-46-20-23/h6-8,11,14,17,23,25,28H,4-5,9-10,12-13,15-16,18-21H2,1-3H3/t28-/m0/s1
• InChIKey: NVKKAQITRPCPBA-NDEPHWFRSA-N
• XLogP: 4.18
• TPSA: 119.05 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.81
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 129182555) is 1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-n2cccn2)sc2c1c(=O)n(C(C)(C)C(=O)N1CCCC1)c(=O)n2C[C@H](OC1CCOCC1)c1cc(F)ccc1OCC1COC1.

What is the InChIKey of 1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is NVKKAQITRPCPBA-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H42FN5O7S/c1-22-29-30(42)41(35(2,3)33(43)38-12-4-5-13-38)34(44)39(32(29)49-31(22)40-14-6-11-37-40)18-28(48-25-9-15-45-16-10-25)26-17-24(36)7-8-27(26)47-21-23-19-46-20-23/h6-8,11,14,17,23,25,28H,4-5,9-10,12-13,15-16,18-21H2,1-3H3/t28-/m0/s1.

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

1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 695.81 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129182555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).