ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine

C49H58N16 — CID 145034840

About ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine

ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145034840) has the molecular formula C49H58N16 and a molecular weight of 871.12 g/mol. Its IUPAC name is ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145034840
• Molecular Formula: C49H58N16
• Molecular Weight: 871.12 g/mol
• Exact Mass: 870.50
• IUPAC Name: ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C(/C=c1/c(-c2nc3nccc(-n4cnc(C)c4)c3[nH]2)n[nH]/c1=C/C)c1ccncc1.C=C/C=C(\c1nc(-c2n[nH]c3cnc(C4CCNCC4)cc23)[nH]c1C)N1CCN(C)CC1.CC
• InChI: InChI=1S/C24H32N8.C23H20N8.C2H6/c1-4-5-21(32-12-10-31(3)11-13-32)22-16(2)27-24(28-22)23-18-14-19(17-6-8-25-9-7-17)26-15-20(18)29-30-23;1-4-18-17(11-14(2)16-5-8-24-9-6-16)20(30-29-18)23-27-21-19(7-10-25-22(21)28-23)31-12-15(3)26-13-31;1-2/h4-5,14-15,17,25H,1,6-13H2,2-3H3,(H,27,28)(H,29,30);4-13,29H,2H2,1,3H3,(H,25,27,28);1-2H3/b21-5+;17-11+,18-4+
• InChIKey: ODUVIIWDFAKCLQ-PNGXDDDQSA-N
• XLogP: 6.46
• TPSA: 189.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.12
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine (CID 145034840) is ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine is C=C(/C=c1/c(-c2nc3nccc(-n4cnc(C)c4)c3[nH]2)n[nH]/c1=C/C)c1ccncc1.C=C/C=C(\c1nc(-c2n[nH]c3cnc(C4CCNCC4)cc23)[nH]c1C)N1CCN(C)CC1.CC.

What is the InChIKey of ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is ODUVIIWDFAKCLQ-PNGXDDDQSA-N. The full InChI is InChI=1S/C24H32N8.C23H20N8.C2H6/c1-4-5-21(32-12-10-31(3)11-13-32)22-16(2)27-24(28-22)23-18-14-19(17-6-8-25-9-7-17)26-15-20(18)29-30-23;1-4-18-17(11-14(2)16-5-8-24-9-6-16)20(30-29-18)23-27-21-19(7-10-25-22(21)28-23)31-12-15(3)26-13-31;1-2/h4-5,14-15,17,25H,1,6-13H2,2-3H3,(H,27,28)(H,29,30);4-13,29H,2H2,1,3H3,(H,25,27,28);1-2H3/b21-5+;17-11+,18-4+;.

What are the key properties of ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine?

ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 871.12 g/mol, XLogP of 6.46, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridine;3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145034840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).