(2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine

C32H26N8 — CID 137033615

About (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine

(2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine (PubChem CID 137033615) has the molecular formula C32H26N8 and a molecular weight of 522.62 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• PubChem CID: 137033615
• Molecular Formula: C32H26N8
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.23
• IUPAC Name: (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• SMILES: C#C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccnc5)cncc4[nH]3)c2n1)CNCc1ccccc1
• InChI: InChI=1S/C32H26N8/c1-3-21(16-34-17-22-9-6-5-7-10-22)15-23(4-2)26-12-13-27-30(36-26)31(40-39-27)32-37-28-20-35-19-25(29(28)38-32)24-11-8-14-33-18-24/h1,4-15,18-20,34H,16-17H2,2H3,(H,37,38)(H,39,40)/b21-15+,23-4+
• InChIKey: LVGQGSSAJVLUQY-JSSNOEGFSA-N
• XLogP: 5.71
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine (CID 137033615) is (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine is C#C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccnc5)cncc4[nH]3)c2n1)CNCc1ccccc1.

What is the InChIKey of (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The InChIKey is LVGQGSSAJVLUQY-JSSNOEGFSA-N. The full InChI is InChI=1S/C32H26N8/c1-3-21(16-34-17-22-9-6-5-7-10-22)15-23(4-2)26-12-13-27-30(36-26)31(40-39-27)32-37-28-20-35-19-25(29(28)38-32)24-11-8-14-33-18-24/h1,4-15,18-20,34H,16-17H2,2H3,(H,37,38)(H,39,40)/b21-15+,23-4+.

What are the key properties of (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

(2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 522.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-benzyl-2-ethynyl-4-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 137033615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).