2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone

C25H32FN7O2 — CID 138516075

IUPAC2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCC1CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)N1C(=O)CN(C)C
InChIInChI=1S/C25H32FN7O2/c1-15-9-17(10-16(2)33(15)23(34)13-31(3)4)19-11-27-25(32-14-29-30-24(19)32)28-12-20-18-7-8-35-22(18)6-5-21(20)26/h5-6,11,14-17H,7-10,12-13H2,1-4H3,(H,27,28)
InChIKeyOEEAMCUIBZPOFU-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.86
Rot. Bonds6

About 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone

2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 138516075) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID138516075
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCC1CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)N1C(=O)CN(C)C
InChIInChI=1S/C25H32FN7O2/c1-15-9-17(10-16(2)33(15)23(34)13-31(3)4)19-11-27-25(32-14-29-30-24(19)32)28-12-20-18-7-8-35-22(18)6-5-21(20)26/h5-6,11,14-17H,7-10,12-13H2,1-4H3,(H,27,28)
InChIKeyOEEAMCUIBZPOFU-UHFFFAOYSA-N
XLogP2.86
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone (CID 138516075) is 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone is CC1CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)N1C(=O)CN(C)C.
What is the InChIKey of 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is OEEAMCUIBZPOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-15-9-17(10-16(2)33(15)23(34)13-31(3)4)19-11-27-25(32-14-29-30-24(19)32)28-12-20-18-7-8-35-22(18)6-5-21(20)26/h5-6,11,14-17H,7-10,12-13H2,1-4H3,(H,27,28).
What are the key properties of 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 481.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 138516075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).