N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine

C20H25FN6O — CID 155030870

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine (PubChem CID 155030870) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine.

Molecular Properties

• Compound Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
• PubChem CID: 155030870
• Molecular Formula: C20H25FN6O
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.21
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
• SMILES: CN1CCC(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC1
• InChI: InChI=1S/C20H25FN6O/c1-26-7-4-13(5-8-26)15-10-22-20(27-12-24-25-19(15)27)23-11-16-14-6-9-28-18(14)3-2-17(16)21/h2-3,10,13,24-25H,4-9,11-12H2,1H3/b23-20+
• InChIKey: QAYNUKYCFRTCFC-BSYVCWPDSA-N
• XLogP: 1.75
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?

The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine (CID 155030870) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine.

What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?

The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine is CN1CCC(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC1.

What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?

The InChIKey is QAYNUKYCFRTCFC-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H25FN6O/c1-26-7-4-13(5-8-26)15-10-22-20(27-12-24-25-19(15)27)23-11-16-14-6-9-28-18(14)3-2-17(16)21/h2-3,10,13,24-25H,4-9,11-12H2,1H3/b23-20+.

What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine has a molecular weight of 384.46 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine is sourced from PubChem (CID 155030870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).