ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate

C21H20FN7O3S — CID 25210712

IUPACethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate
SMILESCCNC(=O)Nc1nc(-c2ccccc2F)c2nc(-c3nc(C(=O)OCC)cs3)n(C)c2n1
InChIInChI=1S/C21H20FN7O3S/c1-4-23-21(31)28-20-26-14(11-8-6-7-9-12(11)22)15-16(27-20)29(3)17(25-15)18-24-13(10-33-18)19(30)32-5-2/h6-10H,4-5H2,1-3H3,(H2,23,26,27,28,31)
InChIKeyOCMAKZNYFULLHX-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.61
Rot. Bonds6

About ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate (PubChem CID 25210712) has the molecular formula C21H20FN7O3S and a molecular weight of 469.50 g/mol. Its IUPAC name is ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate
PubChem CID25210712
Molecular FormulaC21H20FN7O3S
Molecular Weight469.50 g/mol
Exact Mass469.13
IUPAC Nameethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate
SMILESCCNC(=O)Nc1nc(-c2ccccc2F)c2nc(-c3nc(C(=O)OCC)cs3)n(C)c2n1
InChIInChI=1S/C21H20FN7O3S/c1-4-23-21(31)28-20-26-14(11-8-6-7-9-12(11)22)15-16(27-20)29(3)17(25-15)18-24-13(10-33-18)19(30)32-5-2/h6-10H,4-5H2,1-3H3,(H2,23,26,27,28,31)
InChIKeyOCMAKZNYFULLHX-UHFFFAOYSA-N
XLogP3.61
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea
CID 143769420
N-ethoxy-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 47078287
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
ethyl 2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136938657
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 2-(2-bromo-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114884535
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate
CID 52904818
ethyl 2-(1-methylindol-2-yl)-1,3-thiazole-4-carboxylate
CID 131875535
2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
CID 160576050
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
ethyl 2-(5-methyl-1,4-diphenylimidazol-2-yl)-1,3-thiazole-4-carboxylate
CID 72543869
2-[2-[(2,6-difluorophenyl)methoxy]phenyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 46067287

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate (CID 25210712) is ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate is CCNC(=O)Nc1nc(-c2ccccc2F)c2nc(-c3nc(C(=O)OCC)cs3)n(C)c2n1.
What is the InChIKey of ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is OCMAKZNYFULLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O3S/c1-4-23-21(31)28-20-26-14(11-8-6-7-9-12(11)22)15-16(27-20)29(3)17(25-15)18-24-13(10-33-18)19(30)32-5-2/h6-10H,4-5H2,1-3H3,(H2,23,26,27,28,31).
What are the key properties of ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 25210712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).