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

C25H27N7O2 — CID 137351128

IUPAC2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)n2)nc(C)c1C#N
InChIInChI=1S/C25H27N7O2/c1-14-7-24(29-17(4)21(14)8-26)32-27-9-18(30-32)11-31-10-15(2)28-23(12-31)19-5-6-20-22(16(19)3)13-34-25(20)33/h5-7,9,15,23,28H,10-13H2,1-4H3/t15-,23-/m0/s1
InChIKeyAHGFAXAWDAZDKW-WNSKOXEYSA-N
MW457.54 g/mol
LogP2.66
Rot. Bonds4

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

2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile (PubChem CID 137351128) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
PubChem CID137351128
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)n2)nc(C)c1C#N
InChIInChI=1S/C25H27N7O2/c1-14-7-24(29-17(4)21(14)8-26)32-27-9-18(30-32)11-31-10-15(2)28-23(12-31)19-5-6-20-22(16(19)3)13-34-25(20)33/h5-7,9,15,23,28H,10-13H2,1-4H3/t15-,23-/m0/s1
InChIKeyAHGFAXAWDAZDKW-WNSKOXEYSA-N
XLogP2.66
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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
6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 137351018
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
6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 137350962
4-methoxy-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile
CID 137351126
3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
CID 158412576
5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137350864
N-methyl-N-[6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-2-pyridinyl]methanesulfonamide
CID 137350616
4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 137351049
3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 135390672
4-methyl-6-[3-methyl-4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
CID 137351096
3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 137350989

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile (CID 137351128) is 2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile is Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)n2)nc(C)c1C#N.
What is the InChIKey of 2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile?
The InChIKey is AHGFAXAWDAZDKW-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-14-7-24(29-17(4)21(14)8-26)32-27-9-18(30-32)11-31-10-15(2)28-23(12-31)19-5-6-20-22(16(19)3)13-34-25(20)33/h5-7,9,15,23,28H,10-13H2,1-4H3/t15-,23-/m0/s1.
What are the key properties of 2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile?
2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 457.54 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137351128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).