ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine

C38H57N9 — CID 145037995

About ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine

ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine (PubChem CID 145037995) has the molecular formula C38H57N9 and a molecular weight of 639.94 g/mol. Its IUPAC name is ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
• PubChem CID: 145037995
• Molecular Formula: C38H57N9
• Molecular Weight: 639.94 g/mol
• Exact Mass: 639.47
• IUPAC Name: ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
• SMILES: C=C/C=C(\c1nc(-c2n[nH]c(=C)/c2=C\C(=C/C)c2cncc(NC(=C)CC3CCNCC3)c2)[nH]c1C)N1CCN(C)CC1.CC.CC
• InChI: InChI=1S/C34H45N9.2C2H6/c1-7-9-31(43-16-14-42(6)15-17-43)32-25(5)38-34(39-32)33-30(24(4)40-41-33)20-27(8-2)28-19-29(22-36-21-28)37-23(3)18-26-10-12-35-13-11-26;2*1-2/h7-9,19-22,26,35,37,40H,1,3-4,10-18H2,2,5-6H3,(H,38,39);2*1-2H3/b27-8+,30-20+,31-9+
• InChIKey: MEHTZZJVAGPDAO-JDMHIZBPSA-N
• XLogP: 5.94
• TPSA: 100.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.94
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?

The IUPAC name of ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine (CID 145037995) is ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine.

What is the SMILES notation for ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?

The canonical SMILES for ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine is C=C/C=C(\c1nc(-c2n[nH]c(=C)/c2=C\C(=C/C)c2cncc(NC(=C)CC3CCNCC3)c2)[nH]c1C)N1CCN(C)CC1.CC.CC.

What is the InChIKey of ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?

The InChIKey is MEHTZZJVAGPDAO-JDMHIZBPSA-N. The full InChI is InChI=1S/C34H45N9.2C2H6/c1-7-9-31(43-16-14-42(6)15-17-43)32-25(5)38-34(39-32)33-30(24(4)40-41-33)20-27(8-2)28-19-29(22-36-21-28)37-23(3)18-26-10-12-35-13-11-26;2*1-2/h7-9,19-22,26,35,37,40H,1,3-4,10-18H2,2,5-6H3,(H,38,39);2*1-2H3/b27-8+,30-20+,31-9+;;.

What are the key properties of ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?

ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine has a molecular weight of 639.94 g/mol, XLogP of 5.94, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145037995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).