1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

C33H43N5O5S — CID 145320063

About 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 145320063) has the molecular formula C33H43N5O5S and a molecular weight of 621.80 g/mol. Its IUPAC name is 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 145320063
• Molecular Formula: C33H43N5O5S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.30
• IUPAC Name: 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCC(C)CO[C@@H](Cn1c(=O)n(C(C)(CC)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)c1ccccc1OC
• InChI: InChI=1S/C33H43N5O5S/c1-7-22(3)21-43-26(24-14-9-10-15-25(24)42-6)20-36-30-27(23(4)29(44-30)37-19-13-16-34-37)28(39)38(32(36)41)33(5,8-2)31(40)35-17-11-12-18-35/h9-10,13-16,19,22,26H,7-8,11-12,17-18,20-21H2,1-6H3/t22?,26-,33?/m0/s1
• InChIKey: WBOFYCBCOBONLR-MOOYVADDSA-N
• XLogP: 5.28
• TPSA: 100.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 145320063) is 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is CCC(C)CO[C@@H](Cn1c(=O)n(C(C)(CC)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)c1ccccc1OC.

What is the InChIKey of 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is WBOFYCBCOBONLR-MOOYVADDSA-N. The full InChI is InChI=1S/C33H43N5O5S/c1-7-22(3)21-43-26(24-14-9-10-15-25(24)42-6)20-36-30-27(23(4)29(44-30)37-19-13-16-34-37)28(39)38(32(36)41)33(5,8-2)31(40)35-17-11-12-18-35/h9-10,13-16,19,22,26H,7-8,11-12,17-18,20-21H2,1-6H3/t22?,26-,33?/m0/s1.

What are the key properties of 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 621.80 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylbutoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 145320063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).