2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C23H26FN7O2 — CID 138516124

About 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 138516124) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 138516124
• Molecular Formula: C23H26FN7O2
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.21
• IUPAC Name: 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: CN(C)CC(=O)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C23H26FN7O2/c1-29(2)13-21(32)30-8-5-15(6-9-30)17-11-25-23(31-14-27-28-22(17)31)26-12-18-16-7-10-33-20(16)4-3-19(18)24/h3-5,11,14H,6-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: GDFWTTPBIQSHHT-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 138516124) is 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CN(C)CC(=O)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is GDFWTTPBIQSHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-29(2)13-21(32)30-8-5-15(6-9-30)17-11-25-23(31-14-27-28-22(17)31)26-12-18-16-7-10-33-20(16)4-3-19(18)24/h3-5,11,14H,6-10,12-13H2,1-2H3,(H,25,26).

What are the key properties of 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 451.51 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 138516124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).