(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

C32H41N7 — CID 145037902

About (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (PubChem CID 145037902) has the molecular formula C32H41N7 and a molecular weight of 523.73 g/mol. Its IUPAC name is (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
• PubChem CID: 145037902
• Molecular Formula: C32H41N7
• Molecular Weight: 523.73 g/mol
• Exact Mass: 523.34
• IUPAC Name: (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C=C(\c1nc(-c2c[nH]c3ncc(C(/C=C(\C=C)NC(=C)CCC)=C/C)cc23)[nH]c1C)N1CCN(C)CC1
• InChI: InChI=1S/C32H41N7/c1-8-12-22(5)35-26(11-4)18-24(10-3)25-19-27-28(21-34-31(27)33-20-25)32-36-23(6)30(37-32)29(13-9-2)39-16-14-38(7)15-17-39/h9-11,13,18-21,35H,2,4-5,8,12,14-17H2,1,3,6-7H3,(H,33,34)(H,36,37)/b24-10+,26-18+,29-13+
• InChIKey: IVHZMAKHZKAINN-YUDUREMMSA-N
• XLogP: 6.41
• TPSA: 75.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.73
LogP ≤ 5	6.41
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 (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (CID 145037902) is (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is C=C/C=C(\c1nc(-c2c[nH]c3ncc(C(/C=C(\C=C)NC(=C)CCC)=C/C)cc23)[nH]c1C)N1CCN(C)CC1.

What is the InChIKey of (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The InChIKey is IVHZMAKHZKAINN-YUDUREMMSA-N. The full InChI is InChI=1S/C32H41N7/c1-8-12-22(5)35-26(11-4)18-24(10-3)25-19-27-28(21-34-31(27)33-20-25)32-36-23(6)30(37-32)29(13-9-2)39-16-14-38(7)15-17-39/h9-11,13,18-21,35H,2,4-5,8,12,14-17H2,1,3,6-7H3,(H,33,34)(H,36,37)/b24-10+,26-18+,29-13+.

What are the key properties of (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine has a molecular weight of 523.73 g/mol, XLogP of 6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145037902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).