N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine

C37H44FN5 — CID 145253326

IUPACN-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine
SMILESC=C/C=C(/c1cc(C)cc(F)c1)c1nc(CC(=C)/C(=C\C=C(/C)c2cncc(NC(=C)C3CCCCC3)c2)NC)[nH]c1C
InChIInChI=1S/C37H44FN5/c1-8-12-34(30-17-24(2)18-32(38)20-30)37-28(6)42-36(43-37)19-26(4)35(39-7)16-15-25(3)31-21-33(23-40-22-31)41-27(5)29-13-10-9-11-14-29/h8,12,15-18,20-23,29,39,41H,1,4-5,9-11,13-14,19H2,2-3,6-7H3,(H,42,43)/b25-15+,34-12-,35-16+
InChIKeyDSRWOUWIXFNXJI-XZNPCCBOSA-N
MW577.79 g/mol
LogP8.99
Rot. Bonds12

About N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine

N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine (PubChem CID 145253326) has the molecular formula C37H44FN5 and a molecular weight of 577.79 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine
PubChem CID145253326
Molecular FormulaC37H44FN5
Molecular Weight577.79 g/mol
Exact Mass577.36
IUPAC NameN-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine
SMILESC=C/C=C(/c1cc(C)cc(F)c1)c1nc(CC(=C)/C(=C\C=C(/C)c2cncc(NC(=C)C3CCCCC3)c2)NC)[nH]c1C
InChIInChI=1S/C37H44FN5/c1-8-12-34(30-17-24(2)18-32(38)20-30)37-28(6)42-36(43-37)19-26(4)35(39-7)16-15-25(3)31-21-33(23-40-22-31)41-27(5)29-13-10-9-11-14-29/h8,12,15-18,20-23,29,39,41H,1,4-5,9-11,13-14,19H2,2-3,6-7H3,(H,42,43)/b25-15+,34-12-,35-16+
InChIKeyDSRWOUWIXFNXJI-XZNPCCBOSA-N
XLogP8.99
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine with MolForge

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Related Compounds

N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145250856
N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145250482
N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane
CID 145250481
N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine
CID 145037405
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine;ethane
CID 145252916
5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane
CID 145035392
N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 145253319
N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane
CID 145246362
N-(1-cyclopropylethenyl)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145038555
N-(1-cyclobutylethenyl)-5-[(E,4E)-4-[(4Z)-4-ethylidene-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145244741
N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 145251829
N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 145246558

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine?
The IUPAC name of N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine (CID 145253326) is N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine.
What is the SMILES notation for N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine?
The canonical SMILES for N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine is C=C/C=C(/c1cc(C)cc(F)c1)c1nc(CC(=C)/C(=C\C=C(/C)c2cncc(NC(=C)C3CCCCC3)c2)NC)[nH]c1C.
What is the InChIKey of N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine?
The InChIKey is DSRWOUWIXFNXJI-XZNPCCBOSA-N. The full InChI is InChI=1S/C37H44FN5/c1-8-12-34(30-17-24(2)18-32(38)20-30)37-28(6)42-36(43-37)19-26(4)35(39-7)16-15-25(3)31-21-33(23-40-22-31)41-27(5)29-13-10-9-11-14-29/h8,12,15-18,20-23,29,39,41H,1,4-5,9-11,13-14,19H2,2-3,6-7H3,(H,42,43)/b25-15+,34-12-,35-16+.
What are the key properties of N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine?
N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine has a molecular weight of 577.79 g/mol, XLogP of 8.99, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine is sourced from PubChem (CID 145253326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).