[(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate

C21H19ClN4O5 — CID 164866793

About [(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate

[(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164866793) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is [(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
• PubChem CID: 164866793
• Molecular Formula: C21H19ClN4O5
• Molecular Weight: 442.86 g/mol
• Exact Mass: 442.10
• IUPAC Name: [(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
• SMILES: COC[C@@H](C)OC(=O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
• InChI: InChI=1S/C21H19ClN4O5/c1-12(11-29-2)30-21(28)16-8-14(22)6-13-7-15(31-18(13)16)9-24-20(27)17-10-25-26-5-3-4-23-19(17)26/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)/t12-/m1/s1
• InChIKey: MHEPTMPHAHQHNA-GFCCVEGCSA-N
• XLogP: 3.25
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.86
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (CID 164866793) is [(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.

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

The canonical SMILES for [(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is COC[C@@H](C)OC(=O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12.

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

The InChIKey is MHEPTMPHAHQHNA-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c1-12(11-29-2)30-21(28)16-8-14(22)6-13-7-15(31-18(13)16)9-24-20(27)17-10-25-26-5-3-4-23-19(17)26/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)/t12-/m1/s1.

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

[(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 442.86 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).