5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one

C20H19FN6O2 — CID 164611401

IUPAC5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one
SMILESO=C1CC2(CC2)CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C20H19FN6O2/c21-14-1-2-16-12(3-6-29-16)13(14)8-22-19-23-9-15(18-25-24-11-27(18)19)26-10-20(4-5-20)7-17(26)28/h1-2,9,11H,3-8,10H2,(H,22,23)
InChIKeyUWOLLTNLUAOGPM-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.33
Rot. Bonds4

About 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one

5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one (PubChem CID 164611401) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one.

Molecular Properties

Compound Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one
PubChem CID164611401
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one
SMILESO=C1CC2(CC2)CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C20H19FN6O2/c21-14-1-2-16-12(3-6-29-16)13(14)8-22-19-23-9-15(18-25-24-11-27(18)19)26-10-20(4-5-20)7-17(26)28/h1-2,9,11H,3-8,10H2,(H,22,23)
InChIKeyUWOLLTNLUAOGPM-UHFFFAOYSA-N
XLogP2.33
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one?
The IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one (CID 164611401) is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one.
What is the SMILES notation for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one?
The canonical SMILES for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one is O=C1CC2(CC2)CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one?
The InChIKey is UWOLLTNLUAOGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c21-14-1-2-16-12(3-6-29-16)13(14)8-22-19-23-9-15(18-25-24-11-27(18)19)26-10-20(4-5-20)7-17(26)28/h1-2,9,11H,3-8,10H2,(H,22,23).
What are the key properties of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one?
5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one has a molecular weight of 394.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-azaspiro[2.4]heptan-6-one is sourced from PubChem (CID 164611401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).