3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

C32H36FN5O6S — CID 129165118

IUPAC3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CC=CC2)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCOCC1
InChIInChI=1S/C32H36FN5O6S/c1-20-26-27(39)38(32(2,3)30(40)35-13-5-6-14-35)31(41)36(29(26)45-28(20)37-15-7-12-34-37)19-25(44-22-10-16-43-17-11-22)23-18-21(33)8-9-24(23)42-4/h5-9,12,15,18,22,25H,10-11,13-14,16-17,19H2,1-4H3/t25-/m0/s1
InChIKeyVRBOMJNUDUOFMZ-VWLOTQADSA-N
MW637.73 g/mol
LogP3.94
Rot. Bonds9

About 3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129165118) has the molecular formula C32H36FN5O6S and a molecular weight of 637.73 g/mol. Its IUPAC name is 3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129165118
Molecular FormulaC32H36FN5O6S
Molecular Weight637.73 g/mol
Exact Mass637.24
IUPAC Name3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CC=CC2)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCOCC1
InChIInChI=1S/C32H36FN5O6S/c1-20-26-27(39)38(32(2,3)30(40)35-13-5-6-14-35)31(41)36(29(26)45-28(20)37-15-7-12-34-37)19-25(44-22-10-16-43-17-11-22)23-18-21(33)8-9-24(23)42-4/h5-9,12,15,18,22,25H,10-11,13-14,16-17,19H2,1-4H3/t25-/m0/s1
InChIKeyVRBOMJNUDUOFMZ-VWLOTQADSA-N
XLogP3.94
TPSA109.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 129165118) is 3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CC=CC2)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCOCC1.
What is the InChIKey of 3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VRBOMJNUDUOFMZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H36FN5O6S/c1-20-26-27(39)38(32(2,3)30(40)35-13-5-6-14-35)31(41)36(29(26)45-28(20)37-15-7-12-34-37)19-25(44-22-10-16-43-17-11-22)23-18-21(33)8-9-24(23)42-4/h5-9,12,15,18,22,25H,10-11,13-14,16-17,19H2,1-4H3/t25-/m0/s1.
What are the key properties of 3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 637.73 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dihydropyrrol-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129165118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).