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

C27H34FN7O2 — CID 138516047

About [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-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]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 138516047) has the molecular formula C27H34FN7O2 and a molecular weight of 507.61 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]azepan-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]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone
• PubChem CID: 138516047
• Molecular Formula: C27H34FN7O2
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.28
• IUPAC Name: [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone
• SMILES: CN1CCC(C(=O)N2CCCC(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1
• InChI: InChI=1S/C27H34FN7O2/c1-33-11-6-19(7-12-33)26(36)34-10-2-3-18(8-13-34)21-15-29-27(35-17-31-32-25(21)35)30-16-22-20-9-14-37-24(20)5-4-23(22)28/h4-5,15,17-19H,2-3,6-14,16H2,1H3,(H,29,30)
• InChIKey: PCTHPQISJZRLGB-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.25
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]azepan-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]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 138516047) is [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-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]azepan-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]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCCC(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]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone?

The InChIKey is PCTHPQISJZRLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O2/c1-33-11-6-19(7-12-33)26(36)34-10-2-3-18(8-13-34)21-15-29-27(35-17-31-32-25(21)35)30-16-22-20-9-14-37-24(20)5-4-23(22)28/h4-5,15,17-19H,2-3,6-14,16H2,1H3,(H,29,30).

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]azepan-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]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 507.61 g/mol, XLogP of 3.25, 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]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 138516047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).