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

C58H70F6N14O7Si — CID 157344283

IUPAC8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4=O)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4=O)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O
InChIInChI=1S/C32H42F3N7O4Si.C26H28F3N7O3/c1-6-12-40-28-26(30(44)41(13-7-2)31(40)45)42(21-46-15-16-47(3,4)5)27(37-28)23-18-36-38(20-23)19-22-11-14-39(29(22)43)25-10-8-9-24(17-25)32(33,34)35;1-3-9-35-22-20(24(38)36(10-4-2)25(35)39)31-21(32-22)17-13-30-33(15-17)14-16-8-11-34(23(16)37)19-7-5-6-18(12-19)26(27,28)29/h8-10,17-18,20,22H,6-7,11-16,19,21H2,1-5H3;5-7,12-13,15-16H,3-4,8-11,14H2,1-2H3,(H,31,32)
InChIKeyBGTQTSJCBBDMOP-UHFFFAOYSA-N
MW1217.36 g/mol
LogP9.07
Rot. Bonds21

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

8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 157344283) has the molecular formula C58H70F6N14O7Si and a molecular weight of 1217.36 g/mol. Its IUPAC name is 8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID157344283
Molecular FormulaC58H70F6N14O7Si
Molecular Weight1217.36 g/mol
Exact Mass1216.52
IUPAC Name8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4=O)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4=O)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O
InChIInChI=1S/C32H42F3N7O4Si.C26H28F3N7O3/c1-6-12-40-28-26(30(44)41(13-7-2)31(40)45)42(21-46-15-16-47(3,4)5)27(37-28)23-18-36-38(20-23)19-22-11-14-39(29(22)43)25-10-8-9-24(17-25)32(33,34)35;1-3-9-35-22-20(24(38)36(10-4-2)25(35)39)31-21(32-22)17-13-30-33(15-17)14-16-8-11-34(23(16)37)19-7-5-6-18(12-19)26(27,28)29/h8-10,17-18,20,22H,6-7,11-16,19,21H2,1-5H3;5-7,12-13,15-16H,3-4,8-11,14H2,1-2H3,(H,31,32)
InChIKeyBGTQTSJCBBDMOP-UHFFFAOYSA-N
XLogP9.07
TPSA219.99 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.36
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 157344283) is 8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4=O)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4=O)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.
What is the InChIKey of 8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is BGTQTSJCBBDMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N7O4Si.C26H28F3N7O3/c1-6-12-40-28-26(30(44)41(13-7-2)31(40)45)42(21-46-15-16-47(3,4)5)27(37-28)23-18-36-38(20-23)19-22-11-14-39(29(22)43)25-10-8-9-24(17-25)32(33,34)35;1-3-9-35-22-20(24(38)36(10-4-2)25(35)39)31-21(32-22)17-13-30-33(15-17)14-16-8-11-34(23(16)37)19-7-5-6-18(12-19)26(27,28)29/h8-10,17-18,20,22H,6-7,11-16,19,21H2,1-5H3;5-7,12-13,15-16H,3-4,8-11,14H2,1-2H3,(H,31,32).
What are the key properties of 8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 1217.36 g/mol, XLogP of 9.07, 21 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 157344283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).