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

C23H25FN6O3 — CID 138516073

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

[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 138516073) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 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]piperidin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-(oxetan-3-yl)methanone
• PubChem CID: 138516073
• Molecular Formula: C23H25FN6O3
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.20
• IUPAC Name: [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-(oxetan-3-yl)methanone
• SMILES: O=C(C1COC1)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C23H25FN6O3/c24-19-1-2-20-16(5-8-33-20)18(19)10-26-23-25-9-17(21-28-27-13-30(21)23)14-3-6-29(7-4-14)22(31)15-11-32-12-15/h1-2,9,13-15H,3-8,10-12H2,(H,25,26)
• InChIKey: PLGHRLNKILFMGC-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]piperidin-1-yl]-(oxetan-3-yl)methanone?

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]piperidin-1-yl]-(oxetan-3-yl)methanone (CID 138516073) is [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-(oxetan-3-yl)methanone.

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]piperidin-1-yl]-(oxetan-3-yl)methanone?

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]piperidin-1-yl]-(oxetan-3-yl)methanone is O=C(C1COC1)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

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]piperidin-1-yl]-(oxetan-3-yl)methanone?

The InChIKey is PLGHRLNKILFMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c24-19-1-2-20-16(5-8-33-20)18(19)10-26-23-25-9-17(21-28-27-13-30(21)23)14-3-6-29(7-4-14)22(31)15-11-32-12-15/h1-2,9,13-15H,3-8,10-12H2,(H,25,26).

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]piperidin-1-yl]-(oxetan-3-yl)methanone?

[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 452.49 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]piperidin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 138516073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).