5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide

C23H22N6O2 — CID 158608053

About 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide

5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 158608053) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 158608053
• Molecular Formula: C23H22N6O2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.18
• IUPAC Name: 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: CN(C)C(=O)c1ccc(-c2cnc(CCc3cccc4c3CCO4)n3cnnc23)cn1
• InChI: InChI=1S/C23H22N6O2/c1-28(2)23(30)19-8-6-16(12-24-19)18-13-25-21(29-14-26-27-22(18)29)9-7-15-4-3-5-20-17(15)10-11-31-20/h3-6,8,12-14H,7,9-11H2,1-2H3
• InChIKey: HWMDYUYNLMSZIC-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 85.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide (CID 158608053) is 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1ccc(-c2cnc(CCc3cccc4c3CCO4)n3cnnc23)cn1.

What is the InChIKey of 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is HWMDYUYNLMSZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-28(2)23(30)19-8-6-16(12-24-19)18-13-25-21(29-14-26-27-22(18)29)9-7-15-4-3-5-20-17(15)10-11-31-20/h3-6,8,12-14H,7,9-11H2,1-2H3.

What are the key properties of 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide?

5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 158608053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).