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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate

C89H114F12N16O14SSi2 — CID 158363915

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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[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.O=C1CC(CO)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H44F3N7O3Si.C20H32N6O3Si.C13H16F3NO3S.C12H10F3NO3.C12H12F3NO2/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)9-2-1-3-10(5-9)16-6-8(7-17)4-11(16)18/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);1-3,5,8,17H,4,6-7H2
InChIKeyGTUHOJQZJQOJDT-UHFFFAOYSA-N
MW1948.20 g/mol
LogP15.48
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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 158363915) has the molecular formula C89H114F12N16O14SSi2 and a molecular weight of 1948.20 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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate
PubChem CID158363915
Molecular FormulaC89H114F12N16O14SSi2
Molecular Weight1948.20 g/mol
Exact Mass1946.78
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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[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.O=C1CC(CO)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H44F3N7O3Si.C20H32N6O3Si.C13H16F3NO3S.C12H10F3NO3.C12H12F3NO2/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)9-2-1-3-10(5-9)16-6-8(7-17)4-11(16)18/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);1-3,5,8,17H,4,6-7H2
InChIKeyGTUHOJQZJQOJDT-UHFFFAOYSA-N
XLogP15.48
TPSA336.60 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.20
LogP ≤ 515.48
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'}

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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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate (CID 158363915) 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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[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.O=C1CC(CO)CN1c1cccc(C(F)(F)F)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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is GTUHOJQZJQOJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N7O3Si.C20H32N6O3Si.C13H16F3NO3S.C12H10F3NO3.C12H12F3NO2/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)9-2-1-3-10(5-9)16-6-8(7-17)4-11(16)18/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);1-3,5,8,17H,4,6-7H2.
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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 1948.20 g/mol, XLogP of 15.48, 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;4-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 158363915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).