ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride

C62H94ClIN21O8P — CID 159442477

IUPACethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride
SMILESCCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ncnc2cnn(C)c12.CCOC(=O)CCCCCCNc1cnccn1.Cl.Cn1ncc2ncnc(N(CCCCCCC(=O)NO)c3cnccn3)c21.Ic1cnccn1.P
InChIInChI=1S/C19H25N7O2.C17H22N8O2.C13H21N3O2.C9H19NO2.C4H3IN2.ClH.H3P/c1-3-28-17(27)8-6-4-5-7-11-26(16-13-20-9-10-21-16)19-18-15(22-14-23-19)12-24-25(18)2;1-24-16-13(10-22-24)20-12-21-17(16)25(14-11-18-7-8-19-14)9-5-3-2-4-6-15(26)23-27;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h9-10,12-14H,3-8,11H2,1-2H3;7-8,10-12,27H,2-6,9H2,1H3,(H,23,26);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;1H;1H3
InChIKeyWXJVRYMSARTRMU-UHFFFAOYSA-N
MW1454.90 g/mol
LogP9.97
Rot. Bonds35

About ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride

ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride (PubChem CID 159442477) has the molecular formula C62H94ClIN21O8P and a molecular weight of 1454.90 g/mol. Its IUPAC name is ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride.

Molecular Properties

Compound Nameethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride
PubChem CID159442477
Molecular FormulaC62H94ClIN21O8P
Molecular Weight1454.90 g/mol
Exact Mass1453.61
IUPAC Nameethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride
SMILESCCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ncnc2cnn(C)c12.CCOC(=O)CCCCCCNc1cnccn1.Cl.Cn1ncc2ncnc(N(CCCCCCC(=O)NO)c3cnccn3)c21.Ic1cnccn1.P
InChIInChI=1S/C19H25N7O2.C17H22N8O2.C13H21N3O2.C9H19NO2.C4H3IN2.ClH.H3P/c1-3-28-17(27)8-6-4-5-7-11-26(16-13-20-9-10-21-16)19-18-15(22-14-23-19)12-24-25(18)2;1-24-16-13(10-22-24)20-12-21-17(16)25(14-11-18-7-8-19-14)9-5-3-2-4-6-15(26)23-27;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h9-10,12-14H,3-8,11H2,1-2H3;7-8,10-12,27H,2-6,9H2,1H3,(H,23,26);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;1H;1H3
InChIKeyWXJVRYMSARTRMU-UHFFFAOYSA-N
XLogP9.97
TPSA363.08 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.90
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride with MolForge

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Related Compounds

azane;ethyl 7-aminoheptanoate;ethyl 7-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;hydrochloride
CID 157499456
N-hydroxy-7-[pyrazin-2-yl(pyrazolo[1,5-a]pyrimidin-5-yl)amino]heptanamide;2-iodopyrazine;methane;methyl 7-aminoheptanoate;methyl 7-(pyrazin-2-ylamino)heptanoate;methyl 7-[pyrazin-2-yl(pyrazolo[1,5-a]pyrimidin-5-yl)amino]heptanoate;hydrochloride
CID 159848269
ethyl 7-aminoheptanoate;ethyl 7-[imidazo[1,2-b]pyridazin-6-yl(pyrazin-2-yl)amino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[imidazo[1,2-b]pyridazin-6-yl(pyrazin-2-yl)amino]heptanamide;2-iodopyrazine;hydrochloride;hydrofluoride
CID 161943488
7-[[6-(dimethylamino)pyridazin-3-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[6-(dimethylamino)pyridazin-3-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;hydrate;hydrochloride
CID 162102975

Frequently Asked Questions

What is the IUPAC name of ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride?
The IUPAC name of ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride (CID 159442477) is ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride.
What is the SMILES notation for ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride?
The canonical SMILES for ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride is CCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ncnc2cnn(C)c12.CCOC(=O)CCCCCCNc1cnccn1.Cl.Cn1ncc2ncnc(N(CCCCCCC(=O)NO)c3cnccn3)c21.Ic1cnccn1.P.
What is the InChIKey of ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride?
The InChIKey is WXJVRYMSARTRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2.C17H22N8O2.C13H21N3O2.C9H19NO2.C4H3IN2.ClH.H3P/c1-3-28-17(27)8-6-4-5-7-11-26(16-13-20-9-10-21-16)19-18-15(22-14-23-19)12-24-25(18)2;1-24-16-13(10-22-24)20-12-21-17(16)25(14-11-18-7-8-19-14)9-5-3-2-4-6-15(26)23-27;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h9-10,12-14H,3-8,11H2,1-2H3;7-8,10-12,27H,2-6,9H2,1H3,(H,23,26);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;1H;1H3.
What are the key properties of ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride?
ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride has a molecular weight of 1454.90 g/mol, XLogP of 9.97, 35 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-aminoheptanoate;ethyl 7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;phosphane;hydrochloride is sourced from PubChem (CID 159442477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).