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

C24H26N8O2 — CID 146481691

IUPAC6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile
SMILESCc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](N)C3)n2)nc(C)c1C#N
InChIInChI=1S/C24H26N8O2/c1-13-6-23(28-15(3)19(13)7-25)32-27-8-16(30-32)9-31-10-21(29-22(26)11-31)17-4-5-18-20(14(17)2)12-34-24(18)33/h4-6,8,21-22,29H,9-12,26H2,1-3H3/t21-,22+/m0/s1
InChIKeyYBKGZGIIQNRORJ-FCHUYYIVSA-N
MW458.53 g/mol
LogP1.56
Rot. Bonds4

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

6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile (PubChem CID 146481691) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile
PubChem CID146481691
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile
SMILESCc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](N)C3)n2)nc(C)c1C#N
InChIInChI=1S/C24H26N8O2/c1-13-6-23(28-15(3)19(13)7-25)32-27-8-16(30-32)9-31-10-21(29-22(26)11-31)17-4-5-18-20(14(17)2)12-34-24(18)33/h4-6,8,21-22,29H,9-12,26H2,1-3H3/t21-,22+/m0/s1
InChIKeyYBKGZGIIQNRORJ-FCHUYYIVSA-N
XLogP1.56
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile (CID 146481691) is 6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile is Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](N)C3)n2)nc(C)c1C#N.
What is the InChIKey of 6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile?
The InChIKey is YBKGZGIIQNRORJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-13-6-23(28-15(3)19(13)7-25)32-27-8-16(30-32)9-31-10-21(29-22(26)11-31)17-4-5-18-20(14(17)2)12-34-24(18)33/h4-6,8,21-22,29H,9-12,26H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of 6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile?
6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile has a molecular weight of 458.53 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 146481691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).