5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

C19H21BrN4O2 — CID 170287292

IUPAC5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3ccc(Br)nc3)C[C@H](N)N2)ccc2c1COC2=O
InChIInChI=1S/C19H21BrN4O2/c1-11-13(3-4-14-15(11)10-26-19(14)25)16-8-24(9-18(21)23-16)7-12-2-5-17(20)22-6-12/h2-6,16,18,23H,7-10,21H2,1H3/t16-,18+/m0/s1
InChIKeyMAYRBPFORONHKI-FUHWJXTLSA-N
MW417.31 g/mol
LogP2.25
Rot. Bonds3

About 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 170287292) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID170287292
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3ccc(Br)nc3)C[C@H](N)N2)ccc2c1COC2=O
InChIInChI=1S/C19H21BrN4O2/c1-11-13(3-4-14-15(11)10-26-19(14)25)16-8-24(9-18(21)23-16)7-12-2-5-17(20)22-6-12/h2-6,16,18,23H,7-10,21H2,1H3/t16-,18+/m0/s1
InChIKeyMAYRBPFORONHKI-FUHWJXTLSA-N
XLogP2.25
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one
CID 146481704
5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 146481712
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
4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)pyrrolidin-2-one
CID 149467899
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
5-[4-[[6-(3-methoxypyrazol-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 146461845
4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 146461884
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
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-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)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137351030
4-methyl-5-[(2R)-4-[[6-(3-methylphenyl)-3-pyridinyl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
CID 170169578

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (CID 170287292) is 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H]2CN(Cc3ccc(Br)nc3)C[C@H](N)N2)ccc2c1COC2=O.
What is the InChIKey of 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is MAYRBPFORONHKI-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c1-11-13(3-4-14-15(11)10-26-19(14)25)16-8-24(9-18(21)23-16)7-12-2-5-17(20)22-6-12/h2-6,16,18,23H,7-10,21H2,1H3/t16-,18+/m0/s1.
What are the key properties of 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 417.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 170287292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).