1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

C31H36FN5O5S — CID 159791151

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 159791151) has the molecular formula C31H36FN5O5S and a molecular weight of 609.72 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 159791151
• Molecular Formula: C31H36FN5O5S
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.24
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCC(C)CC1
• InChI: InChI=1S/C31H36FN5O5S/c1-18-6-9-21(10-7-18)42-25(22-16-20(32)8-11-24(22)41-4)17-35-30-26(19(2)29(43-30)36-14-5-13-33-36)28(39)37(31(35)40)23-12-15-34(3)27(23)38/h5,8,11,13-14,16,18,21,23,25H,6-7,9-10,12,15,17H2,1-4H3/t18?,21?,23-,25-/m0/s1
• InChIKey: RGWGSCCVNICPIL-ULETYISGSA-N
• XLogP: 4.61
• TPSA: 100.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 159791151) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCC(C)CC1.

What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is RGWGSCCVNICPIL-ULETYISGSA-N. The full InChI is InChI=1S/C31H36FN5O5S/c1-18-6-9-21(10-7-18)42-25(22-16-20(32)8-11-24(22)41-4)17-35-30-26(19(2)29(43-30)36-14-5-13-33-36)28(39)37(31(35)40)23-12-15-34(3)27(23)38/h5,8,11,13-14,16,18,21,23,25H,6-7,9-10,12,15,17H2,1-4H3/t18?,21?,23-,25-/m0/s1.

What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 609.72 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-methylcyclohexyl)oxyethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159791151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).