ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride

C58H87ClF2IN17O8 — CID 161063112

IUPACethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride
SMILESCCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ncncc1F.CCOC(=O)CCCCCCNc1cnccn1.Cl.Ic1cnccn1.O=C(CCCCCCN(c1cnccn1)c1ncncc1F)NO.[H][H]
InChIInChI=1S/C17H22FN5O2.C15H19FN6O2.C13H21N3O2.C9H19NO2.C4H3IN2.ClH.H2/c1-2-25-16(24)7-5-3-4-6-10-23(15-12-19-8-9-21-15)17-14(18)11-20-13-22-17;16-12-9-18-11-20-15(12)22(13-10-17-6-7-19-13)8-4-2-1-3-5-14(23)21-24;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;;/h8-9,11-13H,2-7,10H2,1H3;6-7,9-11,24H,1-5,8H2,(H,21,23);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;2*1H
InChIKeyPGKQGRNWTDMLOM-UHFFFAOYSA-N
MW1350.80 g/mol
LogP10.67
Rot. Bonds35

About ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride

ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride (PubChem CID 161063112) has the molecular formula C58H87ClF2IN17O8 and a molecular weight of 1350.80 g/mol. Its IUPAC name is ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Nameethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride
PubChem CID161063112
Molecular FormulaC58H87ClF2IN17O8
Molecular Weight1350.80 g/mol
Exact Mass1349.56
IUPAC Nameethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride
SMILESCCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ncncc1F.CCOC(=O)CCCCCCNc1cnccn1.Cl.Ic1cnccn1.O=C(CCCCCCN(c1cnccn1)c1ncncc1F)NO.[H][H]
InChIInChI=1S/C17H22FN5O2.C15H19FN6O2.C13H21N3O2.C9H19NO2.C4H3IN2.ClH.H2/c1-2-25-16(24)7-5-3-4-6-10-23(15-12-19-8-9-21-15)17-14(18)11-20-13-22-17;16-12-9-18-11-20-15(12)22(13-10-17-6-7-19-13)8-4-2-1-3-5-14(23)21-24;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;;/h8-9,11-13H,2-7,10H2,1H3;6-7,9-11,24H,1-5,8H2,(H,21,23);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;2*1H
InChIKeyPGKQGRNWTDMLOM-UHFFFAOYSA-N
XLogP10.67
TPSA327.44 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.80
LogP ≤ 510.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride?
The IUPAC name of ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride (CID 161063112) is ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride.
What is the SMILES notation for ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride?
The canonical SMILES for ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride is CCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ncncc1F.CCOC(=O)CCCCCCNc1cnccn1.Cl.Ic1cnccn1.O=C(CCCCCCN(c1cnccn1)c1ncncc1F)NO.[H][H].
What is the InChIKey of ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride?
The InChIKey is PGKQGRNWTDMLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2.C15H19FN6O2.C13H21N3O2.C9H19NO2.C4H3IN2.ClH.H2/c1-2-25-16(24)7-5-3-4-6-10-23(15-12-19-8-9-21-15)17-14(18)11-20-13-22-17;16-12-9-18-11-20-15(12)22(13-10-17-6-7-19-13)8-4-2-1-3-5-14(23)21-24;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;;/h8-9,11-13H,2-7,10H2,1H3;6-7,9-11,24H,1-5,8H2,(H,21,23);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;2*1H.
What are the key properties of ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride?
ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride has a molecular weight of 1350.80 g/mol, XLogP of 10.67, 35 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-aminoheptanoate;ethyl 7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;7-[(5-fluoropyrimidin-4-yl)-pyrazin-2-ylamino]-N-hydroxyheptanamide;2-iodopyrazine;molecular hydrogen;hydrochloride is sourced from PubChem (CID 161063112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).