5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C32H41N11O3 — CID 172942383

IUPAC5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(c2ccc(C#N)cn2)CCN1C(=O)CCC/C(N)=N/O.[C-]#[N+]CCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1C
InChIInChI=1S/C16H22N6O2.C16H19N5O/c1-12-11-21(15-6-5-13(9-17)10-19-15)7-8-22(12)16(23)4-2-3-14(18)20-24;1-13-12-20(15-6-5-14(10-17)11-19-15)8-9-21(13)16(22)4-3-7-18-2/h5-6,10,12,24H,2-4,7-8,11H2,1H3,(H2,18,20);5-6,11,13H,3-4,7-9,12H2,1H3
InChIKeyHPPPTXDZFIAECC-UHFFFAOYSA-N
MW627.75 g/mol
LogP2.60
Rot. Bonds9

About 5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 172942383) has the molecular formula C32H41N11O3 and a molecular weight of 627.75 g/mol. Its IUPAC name is 5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID172942383
Molecular FormulaC32H41N11O3
Molecular Weight627.75 g/mol
Exact Mass627.34
IUPAC Name5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(c2ccc(C#N)cn2)CCN1C(=O)CCC/C(N)=N/O.[C-]#[N+]CCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1C
InChIInChI=1S/C16H22N6O2.C16H19N5O/c1-12-11-21(15-6-5-13(9-17)10-19-15)7-8-22(12)16(23)4-2-3-14(18)20-24;1-13-12-20(15-6-5-14(10-17)11-19-15)8-9-21(13)16(22)4-3-7-18-2/h5-6,10,12,24H,2-4,7-8,11H2,1H3,(H2,18,20);5-6,11,13H,3-4,7-9,12H2,1H3
InChIKeyHPPPTXDZFIAECC-UHFFFAOYSA-N
XLogP2.60
TPSA183.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.75
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71009945
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 137289680
6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 100838375
6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 74241541
6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
CID 53327809
6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 53327860
ethyl 1-(5-cyano-2-pyridinyl)piperidine-3-carboxylate
CID 24704715
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methylpropanamide
CID 153358176
3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170168129
2-[1-(5-cyano-2-pyridinyl)azetidin-3-yl]propanoic acid
CID 116681902

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 172942383) is 5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is CC1CN(c2ccc(C#N)cn2)CCN1C(=O)CCC/C(N)=N/O.[C-]#[N+]CCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1C.
What is the InChIKey of 5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HPPPTXDZFIAECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.C16H19N5O/c1-12-11-21(15-6-5-13(9-17)10-19-15)7-8-22(12)16(23)4-2-3-14(18)20-24;1-13-12-20(15-6-5-14(10-17)11-19-15)8-9-21(13)16(22)4-3-7-18-2/h5-6,10,12,24H,2-4,7-8,11H2,1H3,(H2,18,20);5-6,11,13H,3-4,7-9,12H2,1H3.
What are the key properties of 5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 627.75 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 172942383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).