8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C60H74F6N14O7Si — CID 159701845

IUPAC8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(C(C)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(C(C)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O
InChIInChI=1S/C33H44F3N7O4Si.C27H30F3N7O3/c1-7-12-39-30-28(31(45)40(13-8-2)32(39)46)42(21-47-14-15-48(4,5)6)29(38-30)24-18-37-43(20-24)22(3)23-16-27(44)41(19-23)26-11-9-10-25(17-26)33(34,35)36;1-4-9-34-24-22(25(39)35(10-5-2)26(34)40)32-23(33-24)18-13-31-37(15-18)16(3)17-11-21(38)36(14-17)20-8-6-7-19(12-20)27(28,29)30/h9-11,17-18,20,22-23H,7-8,12-16,19,21H2,1-6H3;6-8,12-13,15-17H,4-5,9-11,14H2,1-3H3,(H,32,33)
InChIKeyMXSIPCMSKIUQOT-UHFFFAOYSA-N
MW1245.42 g/mol
LogP10.19
Rot. Bonds21

About 8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 159701845) has the molecular formula C60H74F6N14O7Si and a molecular weight of 1245.42 g/mol. Its IUPAC name is 8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID159701845
Molecular FormulaC60H74F6N14O7Si
Molecular Weight1245.42 g/mol
Exact Mass1244.55
IUPAC Name8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(C(C)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(C(C)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O
InChIInChI=1S/C33H44F3N7O4Si.C27H30F3N7O3/c1-7-12-39-30-28(31(45)40(13-8-2)32(39)46)42(21-47-14-15-48(4,5)6)29(38-30)24-18-37-43(20-24)22(3)23-16-27(44)41(19-23)26-11-9-10-25(17-26)33(34,35)36;1-4-9-34-24-22(25(39)35(10-5-2)26(34)40)32-23(33-24)18-13-31-37(15-18)16(3)17-11-21(38)36(14-17)20-8-6-7-19(12-20)27(28,29)30/h9-11,17-18,20,22-23H,7-8,12-16,19,21H2,1-6H3;6-8,12-13,15-17H,4-5,9-11,14H2,1-3H3,(H,32,33)
InChIKeyMXSIPCMSKIUQOT-UHFFFAOYSA-N
XLogP10.19
TPSA219.99 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.42
LogP ≤ 510.19
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-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]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-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 159701845) is 8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(C(C)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(C(C)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.
What is the InChIKey of 8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is MXSIPCMSKIUQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N7O4Si.C27H30F3N7O3/c1-7-12-39-30-28(31(45)40(13-8-2)32(39)46)42(21-47-14-15-48(4,5)6)29(38-30)24-18-37-43(20-24)22(3)23-16-27(44)41(19-23)26-11-9-10-25(17-26)33(34,35)36;1-4-9-34-24-22(25(39)35(10-5-2)26(34)40)32-23(33-24)18-13-31-37(15-18)16(3)17-11-21(38)36(14-17)20-8-6-7-19(12-20)27(28,29)30/h9-11,17-18,20,22-23H,7-8,12-16,19,21H2,1-6H3;6-8,12-13,15-17H,4-5,9-11,14H2,1-3H3,(H,32,33).
What are the key properties of 8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 1245.42 g/mol, XLogP of 10.19, 21 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 159701845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).