magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide

C177H206Br3IMgN18O26S4 — CID 158876697

IUPACmagnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide
SMILESC#CC1(O)CCC1.C#CC1(OC2CCCCO2)CCC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.O=C1CCC1.O=[N+]([O-])c1ncc(Br)cc1O.O=[N+]([O-])c1ncc(Br)cc1OCc1cccc(C#CC2(OC3CCCCO3)CCC2)c1.OCc1cccc(C#CC2(OC3CCCCO3)CCC2)c1.OCc1cccc(I)c1.[Br-].[C-]#C.[Mg+2]
InChIInChI=1S/C32H36N4O5S.C32H38N4O3S.C27H30N4O2S.C23H23BrN2O5.C18H22O3.C11H16O2.C10H16N2S.C7H7IO.C6H8O.C5H3BrN2O3.C4H6O.C2H.BrH.Mg/c1-35-15-10-25(11-16-35)31-34-21-28(42-31)26-19-27(30(33-20-26)36(37)38)40-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)41-29-8-2-3-17-39-29;1-36-15-10-25(11-16-36)31-35-21-28(40-31)26-19-27(30(33)34-20-26)38-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)39-29-8-2-3-17-37-29;1-31-12-7-21(8-13-31)26-30-17-24(34-26)22-15-23(25(28)29-16-22)33-18-20-5-2-4-19(14-20)6-11-27(32)9-3-10-27;24-19-14-20(22(25-15-19)26(27)28)30-16-18-6-3-5-17(13-18)8-11-23(9-4-10-23)31-21-7-1-2-12-29-21;19-14-16-6-3-5-15(13-16)8-11-18(9-4-10-18)21-17-7-1-2-12-20-17;1-2-11(7-5-8-11)13-10-6-3-4-9-12-10;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9;8-7-3-1-2-6(4-7)5-9;1-2-6(7)4-3-5-6;6-3-1-4(9)5(7-2-3)8(10)11;5-4-2-1-3-4;1-2;;/h4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3;4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3,(H2,33,34);2,4-5,14-17,21,32H,3,7-10,12-13,18H2,1H3,(H2,28,29);3,5-6,13-15,21H,1-2,4,7,9-10,12,16H2;3,5-6,13,17,19H,1-2,4,7,9-10,12,14H2;1,10H,3-9H2;7,9H,3-6H2,1-2H3;1-4,9H,5H2;1,7H,3-5H2;1-2,9H;1-3H2;1H;1H;/q;;;;;;;;;;;-1;;+2/p-1
InChIKeyZYBHMNBFPBZYIA-UHFFFAOYSA-M
MW3520.88 g/mol
LogP30.59
Rot. Bonds34

About magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide

magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide (PubChem CID 158876697) has the molecular formula C177H206Br3IMgN18O26S4 and a molecular weight of 3520.88 g/mol. Its IUPAC name is magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide.

Molecular Properties

Compound Namemagnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide
PubChem CID158876697
Molecular FormulaC177H206Br3IMgN18O26S4
Molecular Weight3520.88 g/mol
Exact Mass3515.07
IUPAC Namemagnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide
SMILESC#CC1(O)CCC1.C#CC1(OC2CCCCO2)CCC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.O=C1CCC1.O=[N+]([O-])c1ncc(Br)cc1O.O=[N+]([O-])c1ncc(Br)cc1OCc1cccc(C#CC2(OC3CCCCO3)CCC2)c1.OCc1cccc(C#CC2(OC3CCCCO3)CCC2)c1.OCc1cccc(I)c1.[Br-].[C-]#C.[Mg+2]
InChIInChI=1S/C32H36N4O5S.C32H38N4O3S.C27H30N4O2S.C23H23BrN2O5.C18H22O3.C11H16O2.C10H16N2S.C7H7IO.C6H8O.C5H3BrN2O3.C4H6O.C2H.BrH.Mg/c1-35-15-10-25(11-16-35)31-34-21-28(42-31)26-19-27(30(33-20-26)36(37)38)40-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)41-29-8-2-3-17-39-29;1-36-15-10-25(11-16-36)31-35-21-28(40-31)26-19-27(30(33)34-20-26)38-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)39-29-8-2-3-17-37-29;1-31-12-7-21(8-13-31)26-30-17-24(34-26)22-15-23(25(28)29-16-22)33-18-20-5-2-4-19(14-20)6-11-27(32)9-3-10-27;24-19-14-20(22(25-15-19)26(27)28)30-16-18-6-3-5-17(13-18)8-11-23(9-4-10-23)31-21-7-1-2-12-29-21;19-14-16-6-3-5-15(13-16)8-11-18(9-4-10-18)21-17-7-1-2-12-20-17;1-2-11(7-5-8-11)13-10-6-3-4-9-12-10;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9;8-7-3-1-2-6(4-7)5-9;1-2-6(7)4-3-5-6;6-3-1-4(9)5(7-2-3)8(10)11;5-4-2-1-3-4;1-2;;/h4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3;4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3,(H2,33,34);2,4-5,14-17,21,32H,3,7-10,12-13,18H2,1H3,(H2,28,29);3,5-6,13-15,21H,1-2,4,7,9-10,12,16H2;3,5-6,13,17,19H,1-2,4,7,9-10,12,14H2;1,10H,3-9H2;7,9H,3-6H2,1-2H3;1-4,9H,5H2;1,7H,3-5H2;1-2,9H;1-3H2;1H;1H;/q;;;;;;;;;;;-1;;+2/p-1
InChIKeyZYBHMNBFPBZYIA-UHFFFAOYSA-M
XLogP30.59
TPSA557.87 Ų
H-Bond Donors7
H-Bond Acceptors45
Rotatable Bonds34
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003520.88
LogP ≤ 530.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide?
The IUPAC name of magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide (CID 158876697) is magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide.
What is the SMILES notation for magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide?
The canonical SMILES for magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide is C#CC1(O)CCC1.C#CC1(OC2CCCCO2)CCC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)c4)c3)s2)CC1.Cc1cnc(C2CCN(C)CC2)s1.O=C1CCC1.O=[N+]([O-])c1ncc(Br)cc1O.O=[N+]([O-])c1ncc(Br)cc1OCc1cccc(C#CC2(OC3CCCCO3)CCC2)c1.OCc1cccc(C#CC2(OC3CCCCO3)CCC2)c1.OCc1cccc(I)c1.[Br-].[C-]#C.[Mg+2].
What is the InChIKey of magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide?
The InChIKey is ZYBHMNBFPBZYIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H36N4O5S.C32H38N4O3S.C27H30N4O2S.C23H23BrN2O5.C18H22O3.C11H16O2.C10H16N2S.C7H7IO.C6H8O.C5H3BrN2O3.C4H6O.C2H.BrH.Mg/c1-35-15-10-25(11-16-35)31-34-21-28(42-31)26-19-27(30(33-20-26)36(37)38)40-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)41-29-8-2-3-17-39-29;1-36-15-10-25(11-16-36)31-35-21-28(40-31)26-19-27(30(33)34-20-26)38-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)39-29-8-2-3-17-37-29;1-31-12-7-21(8-13-31)26-30-17-24(34-26)22-15-23(25(28)29-16-22)33-18-20-5-2-4-19(14-20)6-11-27(32)9-3-10-27;24-19-14-20(22(25-15-19)26(27)28)30-16-18-6-3-5-17(13-18)8-11-23(9-4-10-23)31-21-7-1-2-12-29-21;19-14-16-6-3-5-15(13-16)8-11-18(9-4-10-18)21-17-7-1-2-12-20-17;1-2-11(7-5-8-11)13-10-6-3-4-9-12-10;1-8-7-11-10(13-8)9-3-5-12(2)6-4-9;8-7-3-1-2-6(4-7)5-9;1-2-6(7)4-3-5-6;6-3-1-4(9)5(7-2-3)8(10)11;5-4-2-1-3-4;1-2;;/h4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3;4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3,(H2,33,34);2,4-5,14-17,21,32H,3,7-10,12-13,18H2,1H3,(H2,28,29);3,5-6,13-15,21H,1-2,4,7,9-10,12,16H2;3,5-6,13,17,19H,1-2,4,7,9-10,12,14H2;1,10H,3-9H2;7,9H,3-6H2,1-2H3;1-4,9H,5H2;1,7H,3-5H2;1-2,9H;1-3H2;1H;1H;/q;;;;;;;;;;;-1;;+2/p-1.
What are the key properties of magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide?
magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide has a molecular weight of 3520.88 g/mol, XLogP of 30.59, 34 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-bromo-2-nitro-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridine;5-bromo-2-nitropyridin-3-ol;cyclobutanone;ethyne;1-ethynylcyclobutan-1-ol;2-(1-ethynylcyclobutyl)oxyoxane;(3-iodophenyl)methanol;5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole;2-(1-methylpiperidin-4-yl)-5-[6-nitro-5-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine;[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methanol;bromide is sourced from PubChem (CID 158876697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).