1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C69H74BrF3N18O8Si2 — CID 158010679

IUPAC1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(F)c4)c3)nc2n(C)c1=O.Cn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c(=O)c2c(nc(-c3cnn(CC#Cc4cccc(F)c4)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Fc1cccc(C#CCBr)c1
InChIInChI=1S/C25H29FN6O3Si.C19H15FN6O2.C16H24N6O3Si.C9H6BrF/c1-29-23-21(24(33)30(2)25(29)34)32(17-35-12-13-36(3,4)5)22(28-23)19-15-27-31(16-19)11-7-9-18-8-6-10-20(26)14-18;1-24-17-15(18(27)25(2)19(24)28)22-16(23-17)13-10-21-26(11-13)8-4-6-12-5-3-7-14(20)9-12;1-20-14-12(15(23)21(2)16(20)24)22(10-25-6-7-26(3,4)5)13(19-14)11-8-17-18-9-11;10-6-2-4-8-3-1-5-9(11)7-8/h6,8,10,14-16H,11-13,17H2,1-5H3;3,5,7,9-11H,8H2,1-2H3,(H,22,23);8-9H,6-7,10H2,1-5H3,(H,17,18);1,3,5,7H,6H2
InChIKeyFEVPVGSUBWVTJS-UHFFFAOYSA-N
MW1476.54 g/mol
LogP7.52
Rot. Bonds15

About 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 158010679) has the molecular formula C69H74BrF3N18O8Si2 and a molecular weight of 1476.54 g/mol. Its IUPAC name is 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID158010679
Molecular FormulaC69H74BrF3N18O8Si2
Molecular Weight1476.54 g/mol
Exact Mass1474.46
IUPAC Name1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(F)c4)c3)nc2n(C)c1=O.Cn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c(=O)c2c(nc(-c3cnn(CC#Cc4cccc(F)c4)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Fc1cccc(C#CCBr)c1
InChIInChI=1S/C25H29FN6O3Si.C19H15FN6O2.C16H24N6O3Si.C9H6BrF/c1-29-23-21(24(33)30(2)25(29)34)32(17-35-12-13-36(3,4)5)22(28-23)19-15-27-31(16-19)11-7-9-18-8-6-10-20(26)14-18;1-24-17-15(18(27)25(2)19(24)28)22-16(23-17)13-10-21-26(11-13)8-4-6-12-5-3-7-14(20)9-12;1-20-14-12(15(23)21(2)16(20)24)22(10-25-6-7-26(3,4)5)13(19-14)11-8-17-18-9-11;10-6-2-4-8-3-1-5-9(11)7-8/h6,8,10,14-16H,11-13,17H2,1-5H3;3,5,7,9-11H,8H2,1-2H3,(H,22,23);8-9H,6-7,10H2,1-5H3,(H,17,18);1,3,5,7H,6H2
InChIKeyFEVPVGSUBWVTJS-UHFFFAOYSA-N
XLogP7.52
TPSA279.10 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.54
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 158010679) is 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(F)c4)c3)nc2n(C)c1=O.Cn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c(=O)c2c(nc(-c3cnn(CC#Cc4cccc(F)c4)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Fc1cccc(C#CCBr)c1.
What is the InChIKey of 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is FEVPVGSUBWVTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3Si.C19H15FN6O2.C16H24N6O3Si.C9H6BrF/c1-29-23-21(24(33)30(2)25(29)34)32(17-35-12-13-36(3,4)5)22(28-23)19-15-27-31(16-19)11-7-9-18-8-6-10-20(26)14-18;1-24-17-15(18(27)25(2)19(24)28)22-16(23-17)13-10-21-26(11-13)8-4-6-12-5-3-7-14(20)9-12;1-20-14-12(15(23)21(2)16(20)24)22(10-25-6-7-26(3,4)5)13(19-14)11-8-17-18-9-11;10-6-2-4-8-3-1-5-9(11)7-8/h6,8,10,14-16H,11-13,17H2,1-5H3;3,5,7,9-11H,8H2,1-2H3,(H,22,23);8-9H,6-7,10H2,1-5H3,(H,17,18);1,3,5,7H,6H2.
What are the key properties of 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 1476.54 g/mol, XLogP of 7.52, 15 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-ynyl)-3-fluorobenzene;1,3-dimethyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione;8-[1-[3-(3-fluorophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 158010679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).