methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate

C20H18N4O4 — CID 164866387

About methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate

methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate (PubChem CID 164866387) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate
• PubChem CID: 164866387
• Molecular Formula: C20H18N4O4
• Molecular Weight: 378.39 g/mol
• Exact Mass: 378.13
• IUPAC Name: methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate
• SMILES: COC(=O)Cc1cc(C)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
• InChI: InChI=1S/C20H18N4O4/c1-12-6-13-8-15(28-18(13)14(7-12)9-17(25)27-2)10-22-20(26)16-11-23-24-5-3-4-21-19(16)24/h3-8,11H,9-10H2,1-2H3,(H,22,26)
• InChIKey: BESQWVGBFHLQCX-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.39
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate?

The IUPAC name of methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate (CID 164866387) is methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate.

What is the SMILES notation for methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate?

The canonical SMILES for methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate is COC(=O)Cc1cc(C)cc2cc(CNC(=O)c3cnn4cccnc34)oc12.

What is the InChIKey of methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate?

The InChIKey is BESQWVGBFHLQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-12-6-13-8-15(28-18(13)14(7-12)9-17(25)27-2)10-22-20(26)16-11-23-24-5-3-4-21-19(16)24/h3-8,11H,9-10H2,1-2H3,(H,22,26).

What are the key properties of methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate?

methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate has a molecular weight of 378.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate is sourced from PubChem (CID 164866387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).