ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate

C64H67IN16O8 — CID 157448233

IUPACethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate
SMILESCC.COC(=O)c1ccc(CCc2cnccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cncc(C)n2)cc1.COC(=O)c1ccc(CN)cc1.Cc1cncc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)n1.Ic1cnccn1
InChIInChI=1S/C18H17N5O2.C17H16N6O2.C14H14N2O2.C9H11NO2.C4H3IN2.C2H6/c1-13-9-20-11-17(22-13)23(16-10-19-7-8-21-16)12-14-3-5-15(6-4-14)18(24)25-2;1-12-8-19-10-16(21-12)23(15-9-18-6-7-20-15)11-13-2-4-14(5-3-13)17(24)22-25;1-18-14(17)12-5-2-11(3-6-12)4-7-13-10-15-8-9-16-13;1-12-9(11)8-4-2-7(6-10)3-5-8;5-4-3-6-1-2-7-4;1-2/h3-11H,12H2,1-2H3;2-10,25H,11H2,1H3,(H,22,24);2-3,5-6,8-10H,4,7H2,1H3;2-5H,6,10H2,1H3;1-3H;1-2H3
InChIKeyBSMFHFVZIWGJAU-UHFFFAOYSA-N
MW1315.25 g/mol
LogP9.82
Rot. Bonds16

About ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate

ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate (PubChem CID 157448233) has the molecular formula C64H67IN16O8 and a molecular weight of 1315.25 g/mol. Its IUPAC name is ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate.

Molecular Properties

Compound Nameethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate
PubChem CID157448233
Molecular FormulaC64H67IN16O8
Molecular Weight1315.25 g/mol
Exact Mass1314.44
IUPAC Nameethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate
SMILESCC.COC(=O)c1ccc(CCc2cnccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cncc(C)n2)cc1.COC(=O)c1ccc(CN)cc1.Cc1cncc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)n1.Ic1cnccn1
InChIInChI=1S/C18H17N5O2.C17H16N6O2.C14H14N2O2.C9H11NO2.C4H3IN2.C2H6/c1-13-9-20-11-17(22-13)23(16-10-19-7-8-21-16)12-14-3-5-15(6-4-14)18(24)25-2;1-12-8-19-10-16(21-12)23(15-9-18-6-7-20-15)11-13-2-4-14(5-3-13)17(24)22-25;1-18-14(17)12-5-2-11(3-6-12)4-7-13-10-15-8-9-16-13;1-12-9(11)8-4-2-7(6-10)3-5-8;5-4-3-6-1-2-7-4;1-2/h3-11H,12H2,1-2H3;2-10,25H,11H2,1H3,(H,22,24);2-3,5-6,8-10H,4,7H2,1H3;2-5H,6,10H2,1H3;1-3H;1-2H3
InChIKeyBSMFHFVZIWGJAU-UHFFFAOYSA-N
XLogP9.82
TPSA315.41 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.25
LogP ≤ 59.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate
CID 159455523
Tert-butyl 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66836332
4-[4-[4-[[2-(4-Methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836439
4-[4-[4-[(4-Methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836671
Methyl 4-[2-oxo-2-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethyl]benzoate
CID 67127968
Tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 67128176
Methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate
CID 67671879
Tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 143907905
4-(5-Amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane
CID 157120904
4-[[di(pyrazin-2-yl)amino]methyl]-N-hydroxybenzamide;2-iodopyrazine;methane;methyl 4-[[di(pyrazin-2-yl)amino]methyl]benzoate;pyrazin-2-amine;N-pyrazin-2-ylpyrazin-2-amine
CID 157318028
ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine
CID 157375233
(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;methyl 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoate;hydrochloride
CID 157562093

Frequently Asked Questions

What is the IUPAC name of ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate?
The IUPAC name of ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate (CID 157448233) is ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate.
What is the SMILES notation for ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate?
The canonical SMILES for ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate is CC.COC(=O)c1ccc(CCc2cnccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cncc(C)n2)cc1.COC(=O)c1ccc(CN)cc1.Cc1cncc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)n1.Ic1cnccn1.
What is the InChIKey of ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate?
The InChIKey is BSMFHFVZIWGJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2.C17H16N6O2.C14H14N2O2.C9H11NO2.C4H3IN2.C2H6/c1-13-9-20-11-17(22-13)23(16-10-19-7-8-21-16)12-14-3-5-15(6-4-14)18(24)25-2;1-12-8-19-10-16(21-12)23(15-9-18-6-7-20-15)11-13-2-4-14(5-3-13)17(24)22-25;1-18-14(17)12-5-2-11(3-6-12)4-7-13-10-15-8-9-16-13;1-12-9(11)8-4-2-7(6-10)3-5-8;5-4-3-6-1-2-7-4;1-2/h3-11H,12H2,1-2H3;2-10,25H,11H2,1H3,(H,22,24);2-3,5-6,8-10H,4,7H2,1H3;2-5H,6,10H2,1H3;1-3H;1-2H3.
What are the key properties of ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate?
ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate has a molecular weight of 1315.25 g/mol, XLogP of 9.82, 16 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 4-(aminomethyl)benzoate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate is sourced from PubChem (CID 157448233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).