1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate

C69H90Cl5F6N11O22 — CID 158294410

IUPAC1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate
SMILESCCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCOCCOC)n(CC)c1=O.COC(=O)OC(Cl)(Cl)Cl.COCCOCCO.COCCOCCOC(=O)Cl.COCCOCCOC(=O)Cl
InChIInChI=1S/C27H31F3N6O6.C22H22F3N5O2.2C6H11ClO4.C5H12O3.C3H3Cl3O3/c1-4-9-35-24(37)21-23(34(5-2)25(35)38)32-22(36(21)26(39)42-13-12-41-11-10-40-3)19-15-31-33(17-19)16-18-7-6-8-20(14-18)27(28,29)30;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*1-9-2-3-10-4-5-11-6(7)8;1-7-4-5-8-3-2-6;1-8-2(7)9-3(4,5)6/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*2-5H2,1H3;6H,2-5H2,1H3;1H3
InChIKeyGLSRGKBTJAGIQZ-UHFFFAOYSA-N
MW1716.79 g/mol
LogP10.54
Rot. Bonds35

About 1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate

1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate (PubChem CID 158294410) has the molecular formula C69H90Cl5F6N11O22 and a molecular weight of 1716.79 g/mol. Its IUPAC name is 1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate.

Molecular Properties

Compound Name1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate
PubChem CID158294410
Molecular FormulaC69H90Cl5F6N11O22
Molecular Weight1716.79 g/mol
Exact Mass1713.46
IUPAC Name1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate
SMILESCCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCOCCOC)n(CC)c1=O.COC(=O)OC(Cl)(Cl)Cl.COCCOCCO.COCCOCCOC(=O)Cl.COCCOCCOC(=O)Cl
InChIInChI=1S/C27H31F3N6O6.C22H22F3N5O2.2C6H11ClO4.C5H12O3.C3H3Cl3O3/c1-4-9-35-24(37)21-23(34(5-2)25(35)38)32-22(36(21)26(39)42-13-12-41-11-10-40-3)19-15-31-33(17-19)16-18-7-6-8-20(14-18)27(28,29)30;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*1-9-2-3-10-4-5-11-6(7)8;1-7-4-5-8-3-2-6;1-8-2(7)9-3(4,5)6/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*2-5H2,1H3;6H,2-5H2,1H3;1H3
InChIKeyGLSRGKBTJAGIQZ-UHFFFAOYSA-N
XLogP10.54
TPSA362.32 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds35
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.79
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate
CID 139476405
1-[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl propyl carbonate
CID 139476407
2-(2-Methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
CID 139476413
1-[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 139476420
1-[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
CID 139476421
1-[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate
CID 139477390
1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
CID 139477542
Ethane;2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
CID 153341665
2-[2-(2-Methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate
CID 155793548
chloromethyl 3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purine-7-carboxylate
CID 156061846
1-[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hydrogen carbonate
CID 156402311
ethyl 3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purine-7-carboxylate
CID 156423713

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate?
The IUPAC name of 1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate (CID 158294410) is 1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate.
What is the SMILES notation for 1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate?
The canonical SMILES for 1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate is CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCOCCOC)n(CC)c1=O.COC(=O)OC(Cl)(Cl)Cl.COCCOCCO.COCCOCCOC(=O)Cl.COCCOCCOC(=O)Cl.
What is the InChIKey of 1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate?
The InChIKey is GLSRGKBTJAGIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O6.C22H22F3N5O2.2C6H11ClO4.C5H12O3.C3H3Cl3O3/c1-4-9-35-24(37)21-23(34(5-2)25(35)38)32-22(36(21)26(39)42-13-12-41-11-10-40-3)19-15-31-33(17-19)16-18-7-6-8-20(14-18)27(28,29)30;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*1-9-2-3-10-4-5-11-6(7)8;1-7-4-5-8-3-2-6;1-8-2(7)9-3(4,5)6/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*2-5H2,1H3;6H,2-5H2,1H3;1H3.
What are the key properties of 1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate?
1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate has a molecular weight of 1716.79 g/mol, XLogP of 10.54, 35 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-(2-methoxyethoxy)ethanol;bis(2-(2-methoxyethoxy)ethyl carbonochloridate);2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;methyl trichloromethyl carbonate is sourced from PubChem (CID 158294410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).