7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride

C63H101ClIN19O8 — CID 159723412

IUPAC7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride
SMILESC.CCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1cnc(N(C)C)cn1.CCOC(=O)CCCCCCNc1cnccn1.CN(C)c1cnc(N(CCCCCCC(=O)NO)c2cnccn2)cn1.Cl.Ic1cnccn1
InChIInChI=1S/C19H28N6O2.C17H25N7O2.C13H21N3O2.C9H19NO2.C4H3IN2.CH4.ClH/c1-4-27-19(26)9-7-5-6-8-12-25(17-13-20-10-11-21-17)18-15-22-16(14-23-18)24(2)3;1-23(2)14-12-21-16(13-20-14)24(15-11-18-8-9-19-15)10-6-4-3-5-7-17(25)22-26;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;;/h10-11,13-15H,4-9,12H2,1-3H3;8-9,11-13,26H,3-7,10H2,1-2H3,(H,22,25);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;1H4;1H
InChIKeyQSJRNGSZKOGSMK-UHFFFAOYSA-N
MW1414.98 g/mol
LogP10.91
Rot. Bonds37

About 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride

7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride (PubChem CID 159723412) has the molecular formula C63H101ClIN19O8 and a molecular weight of 1414.98 g/mol. Its IUPAC name is 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride.

Molecular Properties

Compound Name7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride
PubChem CID159723412
Molecular FormulaC63H101ClIN19O8
Molecular Weight1414.98 g/mol
Exact Mass1413.68
IUPAC Name7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride
SMILESC.CCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1cnc(N(C)C)cn1.CCOC(=O)CCCCCCNc1cnccn1.CN(C)c1cnc(N(CCCCCCC(=O)NO)c2cnccn2)cn1.Cl.Ic1cnccn1
InChIInChI=1S/C19H28N6O2.C17H25N7O2.C13H21N3O2.C9H19NO2.C4H3IN2.CH4.ClH/c1-4-27-19(26)9-7-5-6-8-12-25(17-13-20-10-11-21-17)18-15-22-16(14-23-18)24(2)3;1-23(2)14-12-21-16(13-20-14)24(15-11-18-8-9-19-15)10-6-4-3-5-7-17(25)22-26;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;;/h10-11,13-15H,4-9,12H2,1-3H3;8-9,11-13,26H,3-7,10H2,1-2H3,(H,22,25);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;1H4;1H
InChIKeyQSJRNGSZKOGSMK-UHFFFAOYSA-N
XLogP10.91
TPSA333.92 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds37
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.98
LogP ≤ 510.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

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 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride?
The IUPAC name of 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride (CID 159723412) is 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride.
What is the SMILES notation for 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride?
The canonical SMILES for 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride is C.CCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1cnc(N(C)C)cn1.CCOC(=O)CCCCCCNc1cnccn1.CN(C)c1cnc(N(CCCCCCC(=O)NO)c2cnccn2)cn1.Cl.Ic1cnccn1.
What is the InChIKey of 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride?
The InChIKey is QSJRNGSZKOGSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.C17H25N7O2.C13H21N3O2.C9H19NO2.C4H3IN2.CH4.ClH/c1-4-27-19(26)9-7-5-6-8-12-25(17-13-20-10-11-21-17)18-15-22-16(14-23-18)24(2)3;1-23(2)14-12-21-16(13-20-14)24(15-11-18-8-9-19-15)10-6-4-3-5-7-17(25)22-26;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;;/h10-11,13-15H,4-9,12H2,1-3H3;8-9,11-13,26H,3-7,10H2,1-2H3,(H,22,25);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;1H4;1H.
What are the key properties of 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride?
7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride has a molecular weight of 1414.98 g/mol, XLogP of 10.91, 37 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[5-(dimethylamino)pyrazin-2-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;methane;hydrochloride is sourced from PubChem (CID 159723412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).