1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one

C27H24FN5O4 — CID 139995029

About 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one

1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 139995029) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one
• PubChem CID: 139995029
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one
• SMILES: COc1ccc(CNc2ncc(C(=O)CCc3ccc(F)cc3)c3nc(-c4ccco4)nn23)cc1OC
• InChI: InChI=1S/C27H24FN5O4/c1-35-22-12-8-18(14-24(22)36-2)15-29-27-30-16-20(21(34)11-7-17-5-9-19(28)10-6-17)26-31-25(32-33(26)27)23-4-3-13-37-23/h3-6,8-10,12-14,16H,7,11,15H2,1-2H3,(H,29,30)
• InChIKey: UMUSILVZKFFNHS-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 103.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one?

The IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one (CID 139995029) is 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one.

What is the SMILES notation for 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one?

The canonical SMILES for 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one is COc1ccc(CNc2ncc(C(=O)CCc3ccc(F)cc3)c3nc(-c4ccco4)nn23)cc1OC.

What is the InChIKey of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one?

The InChIKey is UMUSILVZKFFNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-35-22-12-8-18(14-24(22)36-2)15-29-27-30-16-20(21(34)11-7-17-5-9-19(28)10-6-17)26-31-25(32-33(26)27)23-4-3-13-37-23/h3-6,8-10,12-14,16H,7,11,15H2,1-2H3,(H,29,30).

What are the key properties of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one?

1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 501.52 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 139995029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).