4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline

C34H37N5S — CID 145308286

About 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline

4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline (PubChem CID 145308286) has the molecular formula C34H37N5S and a molecular weight of 547.77 g/mol. Its IUPAC name is 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline
• PubChem CID: 145308286
• Molecular Formula: C34H37N5S
• Molecular Weight: 547.77 g/mol
• Exact Mass: 547.28
• IUPAC Name: 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline
• SMILES: C=C/C(=C\C(=C/C)c1ccc(NC)c(Cc2nc3c(-c4ccc(C(=C)C)s4)cncc3[nH]2)c1)NC(=C)C1CCC1
• InChI: InChI=1S/C34H37N5S/c1-7-23(17-27(8-2)37-22(5)24-10-9-11-24)25-12-13-29(35-6)26(16-25)18-33-38-30-20-36-19-28(34(30)39-33)32-15-14-31(40-32)21(3)4/h7-8,12-17,19-20,24,35,37H,2-3,5,9-11,18H2,1,4,6H3,(H,38,39)/b23-7+,27-17+
• InChIKey: IYQAWSJWXDCULS-HQYARDDOSA-N
• XLogP: 8.73
• TPSA: 65.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.77
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline?

The IUPAC name of 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline (CID 145308286) is 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline.

What is the SMILES notation for 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline?

The canonical SMILES for 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline is C=C/C(=C\C(=C/C)c1ccc(NC)c(Cc2nc3c(-c4ccc(C(=C)C)s4)cncc3[nH]2)c1)NC(=C)C1CCC1.

What is the InChIKey of 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline?

The InChIKey is IYQAWSJWXDCULS-HQYARDDOSA-N. The full InChI is InChI=1S/C34H37N5S/c1-7-23(17-27(8-2)37-22(5)24-10-9-11-24)25-12-13-29(35-6)26(16-25)18-33-38-30-20-36-19-28(34(30)39-33)32-15-14-31(40-32)21(3)4/h7-8,12-17,19-20,24,35,37H,2-3,5,9-11,18H2,1,4,6H3,(H,38,39)/b23-7+,27-17+.

What are the key properties of 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline?

4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline has a molecular weight of 547.77 g/mol, XLogP of 8.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline is sourced from PubChem (CID 145308286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).