1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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

C29H34FN5O5S — CID 129165178

IUPAC1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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
SMILESCCOC(Cn1c(=O)n(C(C)(C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C29H34FN5O5S/c1-6-40-22(20-16-19(30)10-11-21(20)39-5)17-33-26-23(18(2)25(41-26)34-15-9-12-31-34)24(36)35(28(33)38)29(3,4)27(37)32-13-7-8-14-32/h9-12,15-16,22H,6-8,13-14,17H2,1-5H3
InChIKeyNWNCYCPFOXTQJD-UHFFFAOYSA-N
MW583.69 g/mol
LogP4.00
Rot. Bonds9

About 1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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 129165178) has the molecular formula C29H34FN5O5S and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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 Name1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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 CID129165178
Molecular FormulaC29H34FN5O5S
Molecular Weight583.69 g/mol
Exact Mass583.23
IUPAC Name1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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
SMILESCCOC(Cn1c(=O)n(C(C)(C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C29H34FN5O5S/c1-6-40-22(20-16-19(30)10-11-21(20)39-5)17-33-26-23(18(2)25(41-26)34-15-9-12-31-34)24(36)35(28(33)38)29(3,4)27(37)32-13-7-8-14-32/h9-12,15-16,22H,6-8,13-14,17H2,1-5H3
InChIKeyNWNCYCPFOXTQJD-UHFFFAOYSA-N
XLogP4.00
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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 129165178) is 1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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 CCOC(Cn1c(=O)n(C(C)(C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC.
What is the InChIKey of 1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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 NWNCYCPFOXTQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5S/c1-6-40-22(20-16-19(30)10-11-21(20)39-5)17-33-26-23(18(2)25(41-26)34-15-9-12-31-34)24(36)35(28(33)38)29(3,4)27(37)32-13-7-8-14-32/h9-12,15-16,22H,6-8,13-14,17H2,1-5H3.
What are the key properties of 1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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 583.69 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-2-(5-fluoro-2-methoxyphenyl)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 129165178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).