1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide

C26H32N8O2S — CID 143077161

IUPAC1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide
SMILESC=C(c1cccc(/N=C(N)/C(=N/[C@H](CC)c2ccc(C)o2)NS)c1O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H32N8O2S/c1-4-20(22-10-9-17(2)36-22)31-25(32-37)24(27)30-21-8-5-7-19(23(21)35)18(3)33-13-15-34(16-14-33)26-28-11-6-12-29-26/h5-12,20,35,37H,3-4,13-16H2,1-2H3,(H2,27,30)(H,31,32)/t20-/m1/s1
InChIKeyYQCJXLBIDZUFMS-HXUWFJFHSA-N
MW520.66 g/mol
LogP3.85
Rot. Bonds7

About 1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide

1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide (PubChem CID 143077161) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide.

Molecular Properties

Compound Name1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide
PubChem CID143077161
Molecular FormulaC26H32N8O2S
Molecular Weight520.66 g/mol
Exact Mass520.24
IUPAC Name1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide
SMILESC=C(c1cccc(/N=C(N)/C(=N/[C@H](CC)c2ccc(C)o2)NS)c1O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H32N8O2S/c1-4-20(22-10-9-17(2)36-22)31-25(32-37)24(27)30-21-8-5-7-19(23(21)35)18(3)33-13-15-34(16-14-33)26-28-11-6-12-29-26/h5-12,20,35,37H,3-4,13-16H2,1-2H3,(H2,27,30)(H,31,32)/t20-/m1/s1
InChIKeyYQCJXLBIDZUFMS-HXUWFJFHSA-N
XLogP3.85
TPSA128.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-N'-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2-N'-[(1R)-1-(4-methylfuran-2-yl)propyl]ethanediimidamide
CID 143077108
1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide
CID 143076610
N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206684
[6-(butan-2-ylamino)pyridazin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109111412
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
[4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone
CID 173488730
(2-hydroxy-3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 43824625
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304
N'-phenyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 62362264
(2-hydroxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 112789368
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206514
N'-[2-(furan-2-yl)ethyl]-N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119139902

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide?
The IUPAC name of 1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide (CID 143077161) is 1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide.
What is the SMILES notation for 1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide?
The canonical SMILES for 1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide is C=C(c1cccc(/N=C(N)/C(=N/[C@H](CC)c2ccc(C)o2)NS)c1O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide?
The InChIKey is YQCJXLBIDZUFMS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-4-20(22-10-9-17(2)36-22)31-25(32-37)24(27)30-21-8-5-7-19(23(21)35)18(3)33-13-15-34(16-14-33)26-28-11-6-12-29-26/h5-12,20,35,37H,3-4,13-16H2,1-2H3,(H2,27,30)(H,31,32)/t20-/m1/s1.
What are the key properties of 1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide?
1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide has a molecular weight of 520.66 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-hydroxy-3-[1-(4-pyrimidin-2-ylpiperazin-1-yl)ethenyl]phenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]-2-N-sulfanylethanediimidamide is sourced from PubChem (CID 143077161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).