methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one

C86H102F9N27O11SSi2 — CID 159631371

IUPACmethane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one
SMILESC.CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)nc5)C4)c3)nc2n2ccnc12.CCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n2ccnc12.CCCn1c(=O)c2c(nc(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)nc5)C4)c3)n2COCC[Si](C)(C)C)n2ccnc12.CS(=O)(=O)OCC1CC(=O)N(c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C30H36F3N9O3Si.C24H22F3N9O2.C19H27N7O2Si.C12H13F3N2O4S.CH4/c1-5-9-40-28(44)25-27(39-10-8-34-29(39)40)37-26(42(25)19-45-11-12-46(2,3)4)21-14-36-38(18-21)16-20-13-24(43)41(17-20)22-6-7-23(35-15-22)30(31,32)33;1-2-6-35-22(38)19-21(34-7-5-28-23(34)35)32-20(31-19)15-9-30-33(13-15)11-14-8-18(37)36(12-14)16-3-4-17(29-10-16)24(25,26)27;1-5-7-25-18(27)15-17(24-8-6-20-19(24)25)23-16(14-11-21-22-12-14)26(15)13-28-9-10-29(2,3)4;1-22(19,20)21-7-8-4-11(18)17(6-8)9-2-3-10(16-5-9)12(13,14)15;/h6-8,10,14-15,18,20H,5,9,11-13,16-17,19H2,1-4H3;3-5,7,9-10,13-14H,2,6,8,11-12H2,1H3,(H,31,32);6,8,11-12H,5,7,9-10,13H2,1-4H3,(H,21,22);2-3,5,8H,4,6-7H2,1H3;1H4
InChIKeyMPEBPRTWWRPSCJ-UHFFFAOYSA-N
MW1949.16 g/mol
LogP13.03
Rot. Bonds29

About methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one

methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one (PubChem CID 159631371) has the molecular formula C86H102F9N27O11SSi2 and a molecular weight of 1949.16 g/mol. Its IUPAC name is methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Namemethane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one
PubChem CID159631371
Molecular FormulaC86H102F9N27O11SSi2
Molecular Weight1949.16 g/mol
Exact Mass1947.74
IUPAC Namemethane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one
SMILESC.CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)nc5)C4)c3)nc2n2ccnc12.CCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n2ccnc12.CCCn1c(=O)c2c(nc(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)nc5)C4)c3)n2COCC[Si](C)(C)C)n2ccnc12.CS(=O)(=O)OCC1CC(=O)N(c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C30H36F3N9O3Si.C24H22F3N9O2.C19H27N7O2Si.C12H13F3N2O4S.CH4/c1-5-9-40-28(44)25-27(39-10-8-34-29(39)40)37-26(42(25)19-45-11-12-46(2,3)4)21-14-36-38(18-21)16-20-13-24(43)41(17-20)22-6-7-23(35-15-22)30(31,32)33;1-2-6-35-22(38)19-21(34-7-5-28-23(34)35)32-20(31-19)15-9-30-33(13-15)11-14-8-18(37)36(12-14)16-3-4-17(29-10-16)24(25,26)27;1-5-7-25-18(27)15-17(24-8-6-20-19(24)25)23-16(14-11-21-22-12-14)26(15)13-28-9-10-29(2,3)4;1-22(19,20)21-7-8-4-11(18)17(6-8)9-2-3-10(16-5-9)12(13,14)15;/h6-8,10,14-15,18,20H,5,9,11-13,16-17,19H2,1-4H3;3-5,7,9-10,13-14H,2,6,8,11-12H2,1H3,(H,31,32);6,8,11-12H,5,7,9-10,13H2,1-4H3,(H,21,22);2-3,5,8H,4,6-7H2,1H3;1H4
InChIKeyMPEBPRTWWRPSCJ-UHFFFAOYSA-N
XLogP13.03
TPSA407.97 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001949.16
LogP ≤ 513.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

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 methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one?
The IUPAC name of methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one (CID 159631371) is methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one.
What is the SMILES notation for methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one?
The canonical SMILES for methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one is C.CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)nc5)C4)c3)nc2n2ccnc12.CCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n2ccnc12.CCCn1c(=O)c2c(nc(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)nc5)C4)c3)n2COCC[Si](C)(C)C)n2ccnc12.CS(=O)(=O)OCC1CC(=O)N(c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one?
The InChIKey is MPEBPRTWWRPSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N9O3Si.C24H22F3N9O2.C19H27N7O2Si.C12H13F3N2O4S.CH4/c1-5-9-40-28(44)25-27(39-10-8-34-29(39)40)37-26(42(25)19-45-11-12-46(2,3)4)21-14-36-38(18-21)16-20-13-24(43)41(17-20)22-6-7-23(35-15-22)30(31,32)33;1-2-6-35-22(38)19-21(34-7-5-28-23(34)35)32-20(31-19)15-9-30-33(13-15)11-14-8-18(37)36(12-14)16-3-4-17(29-10-16)24(25,26)27;1-5-7-25-18(27)15-17(24-8-6-20-19(24)25)23-16(14-11-21-22-12-14)26(15)13-28-9-10-29(2,3)4;1-22(19,20)21-7-8-4-11(18)17(6-8)9-2-3-10(16-5-9)12(13,14)15;/h6-8,10,14-15,18,20H,5,9,11-13,16-17,19H2,1-4H3;3-5,7,9-10,13-14H,2,6,8,11-12H2,1H3,(H,31,32);6,8,11-12H,5,7,9-10,13H2,1-4H3,(H,21,22);2-3,5,8H,4,6-7H2,1H3;1H4.
What are the key properties of methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one?
methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one has a molecular weight of 1949.16 g/mol, XLogP of 13.03, 29 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl methanesulfonate;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one;2-[1-[[5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one;5-propyl-2-(1H-pyrazol-4-yl)-3-(2-trimethylsilylethoxymethyl)imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 159631371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).