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

C19H15BrN4O4 — CID 164866770

IUPACmethyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate
SMILESCOC(=O)Cc1cc(Br)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C19H15BrN4O4/c1-27-16(25)8-12-6-13(20)5-11-7-14(28-17(11)12)9-22-19(26)15-10-23-24-4-2-3-21-18(15)24/h2-7,10H,8-9H2,1H3,(H,22,26)
InChIKeyPFWVSWYNKWRORX-UHFFFAOYSA-N
MW443.26 g/mol
LogP2.88
Rot. Bonds5

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

methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate (PubChem CID 164866770) has the molecular formula C19H15BrN4O4 and a molecular weight of 443.26 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate
PubChem CID164866770
Molecular FormulaC19H15BrN4O4
Molecular Weight443.26 g/mol
Exact Mass442.03
IUPAC Namemethyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate
SMILESCOC(=O)Cc1cc(Br)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C19H15BrN4O4/c1-27-16(25)8-12-6-13(20)5-11-7-14(28-17(11)12)9-22-19(26)15-10-23-24-4-2-3-21-18(15)24/h2-7,10H,8-9H2,1H3,(H,22,26)
InChIKeyPFWVSWYNKWRORX-UHFFFAOYSA-N
XLogP2.88
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate
CID 164866387
2,2,2-trifluoroethyl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 164866505
1,1,1-trifluoropropan-2-yl 5-methoxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 164866638
6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 164866752
[(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 164866793
N-(furan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1252016
oxetan-3-yl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 164866823
2,2,2-trifluoroethyl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 164866699
1,1,1-trifluoropropan-2-yl 6-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 174222328
4-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 164866538
N-[[5-chloro-7-(2H-tetrazol-5-yl)-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164866489
N-[[2-(phenoxymethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 39977011

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate (CID 164866770) is methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate is COC(=O)Cc1cc(Br)cc2cc(CNC(=O)c3cnn4cccnc34)oc12.
What is the InChIKey of methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate?
The InChIKey is PFWVSWYNKWRORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O4/c1-27-16(25)8-12-6-13(20)5-11-7-14(28-17(11)12)9-22-19(26)15-10-23-24-4-2-3-21-18(15)24/h2-7,10H,8-9H2,1H3,(H,22,26).
What are the key properties of methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate?
methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate has a molecular weight of 443.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-yl]acetate is sourced from PubChem (CID 164866770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).