(3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C28H27N7S — CID 145253415

About (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145253415) has the molecular formula C28H27N7S and a molecular weight of 493.64 g/mol. Its IUPAC name is (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145253415
• Molecular Formula: C28H27N7S
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.20
• IUPAC Name: (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4nccc(-c5cccs5)c4[nH]3)c2n1)NC(=C)CCC
• InChI: InChI=1S/C28H27N7S/c1-5-9-17(4)30-19(7-3)16-18(6-2)21-11-12-22-25(31-21)26(35-34-22)28-32-24-20(23-10-8-15-36-23)13-14-29-27(24)33-28/h6-8,10-16,30H,3-5,9H2,1-2H3,(H,34,35)(H,29,32,33)/b18-6+,19-16+
• InChIKey: DDZBBIKBZFOVOU-NCMNCINPSA-N
• XLogP: 7.00
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145253415) is (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4nccc(-c5cccs5)c4[nH]3)c2n1)NC(=C)CCC.

What is the InChIKey of (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is DDZBBIKBZFOVOU-NCMNCINPSA-N. The full InChI is InChI=1S/C28H27N7S/c1-5-9-17(4)30-19(7-3)16-18(6-2)21-11-12-22-25(31-21)26(35-34-22)28-32-24-20(23-10-8-15-36-23)13-14-29-27(24)33-28/h6-8,10-16,30H,3-5,9H2,1-2H3,(H,34,35)(H,29,32,33)/b18-6+,19-16+.

What are the key properties of (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 493.64 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-pent-1-en-2-yl-5-[3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145253415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).