[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]-(1-methylpiperidin-4-yl)methanone

C26H32FN7O2 — CID 138516077

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]-(1-methylpiperidin-4-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]-(1-methylpiperidin-4-yl)methanone (PubChem CID 138516077) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 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]-(1-methylpiperidin-4-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]-(1-methylpiperidin-4-yl)methanone
• PubChem CID: 138516077
• Molecular Formula: C26H32FN7O2
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.26
• 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]-(1-methylpiperidin-4-yl)methanone
• SMILES: CN1CCC(C(=O)N2CCC(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1
• InChI: InChI=1S/C26H32FN7O2/c1-32-9-4-18(5-10-32)25(35)33-11-6-17(7-12-33)20-14-28-26(34-16-30-31-24(20)34)29-15-21-19-8-13-36-23(19)3-2-22(21)27/h2-3,14,16-18H,4-13,15H2,1H3,(H,28,29)
• InChIKey: ODEUIBBXZBQRIC-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	2.86
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]-(1-methylpiperidin-4-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]-(1-methylpiperidin-4-yl)methanone (CID 138516077) 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]-(1-methylpiperidin-4-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]-(1-methylpiperidin-4-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]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCC(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)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]-(1-methylpiperidin-4-yl)methanone?

The InChIKey is ODEUIBBXZBQRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O2/c1-32-9-4-18(5-10-32)25(35)33-11-6-17(7-12-33)20-14-28-26(34-16-30-31-24(20)34)29-15-21-19-8-13-36-23(19)3-2-22(21)27/h2-3,14,16-18H,4-13,15H2,1H3,(H,28,29).

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]-(1-methylpiperidin-4-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]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 493.59 g/mol, XLogP of 2.86, 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]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 138516077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).