[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C18H14FN5O4 — CID 42894485

IUPAC[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ncnc3nc[nH]c23)oc2c(F)cccc12
InChIInChI=1S/C18H14FN5O4/c1-8-10-4-3-5-11(19)14(10)28-13(8)18(26)27-9(2)17(25)24-16-12-15(21-6-20-12)22-7-23-16/h3-7,9H,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyHSGLAKLZALLIJY-UHFFFAOYSA-N
MW383.34 g/mol
LogP2.73
Rot. Bonds4

About [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 42894485) has the molecular formula C18H14FN5O4 and a molecular weight of 383.34 g/mol. Its IUPAC name is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID42894485
Molecular FormulaC18H14FN5O4
Molecular Weight383.34 g/mol
Exact Mass383.10
IUPAC Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ncnc3nc[nH]c23)oc2c(F)cccc12
InChIInChI=1S/C18H14FN5O4/c1-8-10-4-3-5-11(19)14(10)28-13(8)18(26)27-9(2)17(25)24-16-12-15(21-6-20-12)22-7-23-16/h3-7,9H,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyHSGLAKLZALLIJY-UHFFFAOYSA-N
XLogP2.73
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 41088748
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
CID 51645419
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951065
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951242
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951005
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951129
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639379
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 22108606
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 24573239
[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766477
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 30090805

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 42894485) is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC(C)C(=O)Nc2ncnc3nc[nH]c23)oc2c(F)cccc12.
What is the InChIKey of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is HSGLAKLZALLIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O4/c1-8-10-4-3-5-11(19)14(10)28-13(8)18(26)27-9(2)17(25)24-16-12-15(21-6-20-12)22-7-23-16/h3-7,9H,1-2H3,(H2,20,21,22,23,24,25).
What are the key properties of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 383.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 42894485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).