5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

C54H66N18 — CID 145035014

About 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145035014) has the molecular formula C54H66N18 and a molecular weight of 967.25 g/mol. Its IUPAC name is 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145035014
• Molecular Formula: C54H66N18
• Molecular Weight: 967.25 g/mol
• Exact Mass: 966.57
• IUPAC Name: 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C=C(\c1nc(-c2n[nH]c3cnc(-c4cncc(CC5CCCCC5)c4)cc23)[nH]c1C)N1CCN(C)CC1.CC.CN1CCN(c2ccnc3nc(-c4n[nH]c5cnc(-c6cnn(C)c6)cc45)[nH]c23)CC1
• InChI: InChI=1S/C31H38N8.C21H22N10.C2H6/c1-4-8-28(39-13-11-38(3)12-14-39)29-21(2)34-31(35-29)30-25-17-26(33-20-27(25)36-37-30)24-16-23(18-32-19-24)15-22-9-6-5-7-10-22;1-29-5-7-31(8-6-29)17-3-4-22-20-19(17)25-21(26-20)18-14-9-15(13-10-24-30(2)12-13)23-11-16(14)27-28-18;1-2/h4,8,16-20,22H,1,5-7,9-15H2,2-3H3,(H,34,35)(H,36,37);3-4,9-12H,5-8H2,1-2H3,(H,27,28)(H,22,25,26);1-2H3/b28-8+
• InChIKey: IFGSOHZBAIIBCJ-AKCUQLJSSA-N
• XLogP: 8.69
• TPSA: 197.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.25
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 145035014) is 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is C=C/C=C(\c1nc(-c2n[nH]c3cnc(-c4cncc(CC5CCCCC5)c4)cc23)[nH]c1C)N1CCN(C)CC1.CC.CN1CCN(c2ccnc3nc(-c4n[nH]c5cnc(-c6cnn(C)c6)cc45)[nH]c23)CC1.

What is the InChIKey of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is IFGSOHZBAIIBCJ-AKCUQLJSSA-N. The full InChI is InChI=1S/C31H38N8.C21H22N10.C2H6/c1-4-8-28(39-13-11-38(3)12-14-39)29-21(2)34-31(35-29)30-25-17-26(33-20-27(25)36-37-30)24-16-23(18-32-19-24)15-22-9-6-5-7-10-22;1-29-5-7-31(8-6-29)17-3-4-22-20-19(17)25-21(26-20)18-14-9-15(13-10-24-30(2)12-13)23-11-16(14)27-28-18;1-2/h4,8,16-20,22H,1,5-7,9-15H2,2-3H3,(H,34,35)(H,36,37);3-4,9-12H,5-8H2,1-2H3,(H,27,28)(H,22,25,26);1-2H3/b28-8+;;.

What are the key properties of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?

5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 967.25 g/mol, XLogP of 8.69, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine;ethane;3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145035014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).