N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H22IN5O3 — CID 167375705

About N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167375705) has the molecular formula C21H22IN5O3 and a molecular weight of 519.34 g/mol. Its IUPAC name is N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167375705
• Molecular Formula: C21H22IN5O3
• Molecular Weight: 519.34 g/mol
• Exact Mass: 519.08
• IUPAC Name: N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1(CI)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
• InChI: InChI=1S/C21H22IN5O3/c1-21(13-22)11-14-9-16(17(10-18(14)30-21)26-5-7-29-8-6-26)25-20(28)15-12-24-27-4-2-3-23-19(15)27/h2-4,9-10,12H,5-8,11,13H2,1H3,(H,25,28)
• InChIKey: LZKRAQFSQZOHGT-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.34
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167375705) is N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(CI)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1.

What is the InChIKey of N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LZKRAQFSQZOHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN5O3/c1-21(13-22)11-14-9-16(17(10-18(14)30-21)26-5-7-29-8-6-26)25-20(28)15-12-24-27-4-2-3-23-19(15)27/h2-4,9-10,12H,5-8,11,13H2,1H3,(H,25,28).

What are the key properties of N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 519.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167375705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).