bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane

C86H100F4N20O4 — CID 158094032

About bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane

bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane (PubChem CID 158094032) has the molecular formula C86H100F4N20O4 and a molecular weight of 1553.87 g/mol. Its IUPAC name is bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane.

Molecular Properties

• Compound Name: bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane
• PubChem CID: 158094032
• Molecular Formula: C86H100F4N20O4
• Molecular Weight: 1553.87 g/mol
• Exact Mass: 1552.82
• IUPAC Name: bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane
• SMILES: C.C.CN1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CN1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/2C21H24FN5O.2C21H22FN5O.2CH4/c4*1-26-9-6-14(7-10-26)17-12-23-20(27-13-24-25-21(17)27)5-2-15-16-8-11-28-19(16)4-3-18(15)22;;/h2*3-4,12-14H,2,5-11H2,1H3;2*3-4,6,12-13H,2,5,7-11H2,1H3;2*1H4
• InChIKey: FOLLLBFNXMVHDP-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 222.20 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.87
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane?

The IUPAC name of bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane (CID 158094032) is bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane.

What is the SMILES notation for bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane?

The canonical SMILES for bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane is C.C.CN1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CN1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane?

The InChIKey is FOLLLBFNXMVHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24FN5O.2C21H22FN5O.2CH4/c4*1-26-9-6-14(7-10-26)17-12-23-20(27-13-24-25-21(17)27)5-2-15-16-8-11-28-19(16)4-3-18(15)22;;/h2*3-4,12-14H,2,5-11H2,1H3;2*3-4,6,12-13H,2,5,7-11H2,1H3;2*1H4.

What are the key properties of bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane?

bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane has a molecular weight of 1553.87 g/mol, XLogP of 12.26, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);bis(5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane is sourced from PubChem (CID 158094032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).