1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate

C89H116F12N16O13SSi2 — CID 160891879

IUPAC1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate
SMILESCCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CS(=O)(=O)OCC1CCN(c2cccc(C(F)(F)F)c2)C1.O=C(O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.OCC1CCN(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C32H44F3N7O3Si.C20H32N6O3Si.C13H16F3NO3S.C12H10F3NO3.C12H14F3NO/c1-6-12-40-29-27(30(43)41(13-7-2)31(40)44)42(22-45-15-16-46(3,4)5)28(37-29)24-18-36-39(21-24)20-23-11-14-38(19-23)26-10-8-9-25(17-26)32(33,34)35;1-6-8-24-18-16(19(27)25(9-7-2)20(24)28)26(14-29-10-11-30(3,4)5)17(23-18)15-12-21-22-13-15;1-21(18,19)20-9-10-5-6-17(8-10)12-4-2-3-11(7-12)13(14,15)16;13-12(14,15)8-2-1-3-9(5-8)16-6-7(11(18)19)4-10(16)17;13-12(14,15)10-2-1-3-11(6-10)16-5-4-9(7-16)8-17/h8-10,17-18,21,23H,6-7,11-16,19-20,22H2,1-5H3;12-13H,6-11,14H2,1-5H3,(H,21,22);2-4,7,10H,5-6,8-9H2,1H3;1-3,5,7H,4,6H2,(H,18,19);1-3,6,9,17H,4-5,7-8H2
InChIKeySOJLSSLWZOZCFS-UHFFFAOYSA-N
MW1934.22 g/mol
LogP15.96
Rot. Bonds31

About 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate

1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 160891879) has the molecular formula C89H116F12N16O13SSi2 and a molecular weight of 1934.22 g/mol. Its IUPAC name is 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate
PubChem CID160891879
Molecular FormulaC89H116F12N16O13SSi2
Molecular Weight1934.22 g/mol
Exact Mass1932.80
IUPAC Name1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate
SMILESCCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CS(=O)(=O)OCC1CCN(c2cccc(C(F)(F)F)c2)C1.O=C(O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.OCC1CCN(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C32H44F3N7O3Si.C20H32N6O3Si.C13H16F3NO3S.C12H10F3NO3.C12H14F3NO/c1-6-12-40-29-27(30(43)41(13-7-2)31(40)44)42(22-45-15-16-46(3,4)5)28(37-29)24-18-36-39(21-24)20-23-11-14-38(19-23)26-10-8-9-25(17-26)32(33,34)35;1-6-8-24-18-16(19(27)25(9-7-2)20(24)28)26(14-29-10-11-30(3,4)5)17(23-18)15-12-21-22-13-15;1-21(18,19)20-9-10-5-6-17(8-10)12-4-2-3-11(7-12)13(14,15)16;13-12(14,15)8-2-1-3-9(5-8)16-6-7(11(18)19)4-10(16)17;13-12(14,15)10-2-1-3-11(6-10)16-5-4-9(7-16)8-17/h8-10,17-18,21,23H,6-7,11-16,19-20,22H2,1-5H3;12-13H,6-11,14H2,1-5H3,(H,21,22);2-4,7,10H,5-6,8-9H2,1H3;1-3,5,7H,4,6H2,(H,18,19);1-3,6,9,17H,4-5,7-8H2
InChIKeySOJLSSLWZOZCFS-UHFFFAOYSA-N
XLogP15.96
TPSA319.53 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001934.22
LogP ≤ 515.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate 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 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate?
The IUPAC name of 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate (CID 160891879) is 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate?
The canonical SMILES for 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate is CCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CS(=O)(=O)OCC1CCN(c2cccc(C(F)(F)F)c2)C1.O=C(O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.OCC1CCN(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is SOJLSSLWZOZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N7O3Si.C20H32N6O3Si.C13H16F3NO3S.C12H10F3NO3.C12H14F3NO/c1-6-12-40-29-27(30(43)41(13-7-2)31(40)44)42(22-45-15-16-46(3,4)5)28(37-29)24-18-36-39(21-24)20-23-11-14-38(19-23)26-10-8-9-25(17-26)32(33,34)35;1-6-8-24-18-16(19(27)25(9-7-2)20(24)28)26(14-29-10-11-30(3,4)5)17(23-18)15-12-21-22-13-15;1-21(18,19)20-9-10-5-6-17(8-10)12-4-2-3-11(7-12)13(14,15)16;13-12(14,15)8-2-1-3-9(5-8)16-6-7(11(18)19)4-10(16)17;13-12(14,15)10-2-1-3-11(6-10)16-5-4-9(7-16)8-17/h8-10,17-18,21,23H,6-7,11-16,19-20,22H2,1-5H3;12-13H,6-11,14H2,1-5H3,(H,21,22);2-4,7,10H,5-6,8-9H2,1H3;1-3,5,7H,4,6H2,(H,18,19);1-3,6,9,17H,4-5,7-8H2.
What are the key properties of 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate?
1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 1934.22 g/mol, XLogP of 15.96, 31 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dipropyl-8-[1-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 160891879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).