N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

C28H34N8 — CID 145250427

About N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 145250427) has the molecular formula C28H34N8 and a molecular weight of 482.64 g/mol. Its IUPAC name is N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• PubChem CID: 145250427
• Molecular Formula: C28H34N8
• Molecular Weight: 482.64 g/mol
• Exact Mass: 482.29
• IUPAC Name: N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• SMILES: C=C/C=C(\c1cc(-c2[nH]nc3ncc(-c4cncc(CNCC)c4)cc23)[nH]c1C)N1CCN(C)CC1
• InChI: InChI=1S/C28H34N8/c1-5-7-26(36-10-8-35(4)9-11-36)23-14-25(32-19(23)3)27-24-13-22(18-31-28(24)34-33-27)21-12-20(15-29-6-2)16-30-17-21/h5,7,12-14,16-18,29,32H,1,6,8-11,15H2,2-4H3,(H,31,33,34)/b26-7+
• InChIKey: URZZISITYQLUQK-IOXBOXJCSA-N
• XLogP: 4.21
• TPSA: 88.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.64
LogP ≤ 5	4.21
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 N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

The IUPAC name of N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 145250427) is N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

What is the SMILES notation for N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

The canonical SMILES for N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is C=C/C=C(\c1cc(-c2[nH]nc3ncc(-c4cncc(CNCC)c4)cc23)[nH]c1C)N1CCN(C)CC1.

What is the InChIKey of N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

The InChIKey is URZZISITYQLUQK-IOXBOXJCSA-N. The full InChI is InChI=1S/C28H34N8/c1-5-7-26(36-10-8-35(4)9-11-36)23-14-25(32-19(23)3)27-24-13-22(18-31-28(24)34-33-27)21-12-20(15-29-6-2)16-30-17-21/h5,7,12-14,16-18,29,32H,1,6,8-11,15H2,2-4H3,(H,31,33,34)/b26-7+.

What are the key properties of N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 482.64 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 145250427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).