2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile

C23H25N9O2 — CID 146481788

About 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile

2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 146481788) has the molecular formula C23H25N9O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile
• PubChem CID: 146481788
• Molecular Formula: C23H25N9O2
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.21
• IUPAC Name: 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile
• SMILES: Cc1nc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](N)C3)n2)nc(C)c1C#N
• InChI: InChI=1S/C23H25N9O2/c1-12-16(4-5-17-19(12)11-34-22(17)33)20-9-31(10-21(25)29-20)8-15-7-26-32(30-15)23-27-13(2)18(6-24)14(3)28-23/h4-5,7,20-21,29H,8-11,25H2,1-3H3/t20-,21+/m0/s1
• InChIKey: MYJZZRDMGNMIMU-LEWJYISDSA-N
• XLogP: 0.96
• TPSA: 147.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile?

The IUPAC name of 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile (CID 146481788) is 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile?

The canonical SMILES for 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile is Cc1nc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](N)C3)n2)nc(C)c1C#N.

What is the InChIKey of 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile?

The InChIKey is MYJZZRDMGNMIMU-LEWJYISDSA-N. The full InChI is InChI=1S/C23H25N9O2/c1-12-16(4-5-17-19(12)11-34-22(17)33)20-9-31(10-21(25)29-20)8-15-7-26-32(30-15)23-27-13(2)18(6-24)14(3)28-23/h4-5,7,20-21,29H,8-11,25H2,1-3H3/t20-,21+/m0/s1.

What are the key properties of 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile?

2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 459.51 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 146481788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).