4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline

C31H34FN5 — CID 145037071

About 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline

4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline (PubChem CID 145037071) has the molecular formula C31H34FN5 and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline
• PubChem CID: 145037071
• Molecular Formula: C31H34FN5
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.28
• IUPAC Name: 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline
• SMILES: C=C/C=C(/c1cccnc1)c1nc(Cc2cc(C(/C=C(\C=C)NC(=C)CC)=C/C)c(F)cc2N)[nH]c1C
• InChI: InChI=1S/C31H34FN5/c1-7-12-26(23-13-11-14-34-19-23)31-21(6)36-30(37-31)17-24-16-27(28(32)18-29(24)33)22(9-3)15-25(10-4)35-20(5)8-2/h7,9-16,18-19,35H,1,4-5,8,17,33H2,2-3,6H3,(H,36,37)/b22-9+,25-15+,26-12-
• InChIKey: JDSBOFQVYLSTAJ-PMYAANJYSA-N
• XLogP: 7.03
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline?

The IUPAC name of 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline (CID 145037071) is 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline.

What is the SMILES notation for 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline?

The canonical SMILES for 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline is C=C/C=C(/c1cccnc1)c1nc(Cc2cc(C(/C=C(\C=C)NC(=C)CC)=C/C)c(F)cc2N)[nH]c1C.

What is the InChIKey of 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline?

The InChIKey is JDSBOFQVYLSTAJ-PMYAANJYSA-N. The full InChI is InChI=1S/C31H34FN5/c1-7-12-26(23-13-11-14-34-19-23)31-21(6)36-30(37-31)17-24-16-27(28(32)18-29(24)33)22(9-3)15-25(10-4)35-20(5)8-2/h7,9-16,18-19,35H,1,4-5,8,17,33H2,2-3,6H3,(H,36,37)/b22-9+,25-15+,26-12-.

What are the key properties of 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline?

4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline has a molecular weight of 495.65 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 145037071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).