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

C20H21FN6O2 — CID 138516078

IUPAC4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one
SMILESCN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1=O
InChIInChI=1S/C20H21FN6O2/c1-26-6-4-12(8-18(26)28)14-9-22-20(27-11-24-25-19(14)27)23-10-15-13-5-7-29-17(13)3-2-16(15)21/h2-3,9,11-12H,4-8,10H2,1H3,(H,22,23)
InChIKeyUBEPSDIRLHHNCK-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.15
Rot. Bonds4

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

4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one (PubChem CID 138516078) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one
PubChem CID138516078
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one
SMILESCN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1=O
InChIInChI=1S/C20H21FN6O2/c1-26-6-4-12(8-18(26)28)14-9-22-20(27-11-24-25-19(14)27)23-10-15-13-5-7-29-17(13)3-2-16(15)21/h2-3,9,11-12H,4-8,10H2,1H3,(H,22,23)
InChIKeyUBEPSDIRLHHNCK-UHFFFAOYSA-N
XLogP2.15
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one?
The IUPAC name of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one (CID 138516078) is 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one.
What is the SMILES notation for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one?
The canonical SMILES for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one is CN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1=O.
What is the InChIKey of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one?
The InChIKey is UBEPSDIRLHHNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-26-6-4-12(8-18(26)28)14-9-22-20(27-11-24-25-19(14)27)23-10-15-13-5-7-29-17(13)3-2-16(15)21/h2-3,9,11-12H,4-8,10H2,1H3,(H,22,23).
What are the key properties of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one?
4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one has a molecular weight of 396.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one is sourced from PubChem (CID 138516078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).