3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide

C34H42N8O2 — CID 164526058

About 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide

3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (PubChem CID 164526058) has the molecular formula C34H42N8O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
• PubChem CID: 164526058
• Molecular Formula: C34H42N8O2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.34
• IUPAC Name: 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
• SMILES: CC/C=C(N)/N=C\C=C(/C)c1cnc(NCc2cccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c2)c2c1OCC2
• InChI: InChI=1S/C34H42N8O2/c1-4-6-30(35)36-13-11-24(2)29-22-39-33(28-12-18-44-32(28)29)38-20-25-7-5-8-27(19-25)34(43)40-31-10-9-26(21-37-31)23-42-16-14-41(3)15-17-42/h5-11,13,19,21-22H,4,12,14-18,20,23,35H2,1-3H3,(H,38,39)(H,37,40,43)/b24-11+,30-6+,36-13-
• InChIKey: WXEGXRDNPLLBIA-GMWGGCIBSA-N
• XLogP: 4.71
• TPSA: 121.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?

The IUPAC name of 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (CID 164526058) is 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.

What is the SMILES notation for 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?

The canonical SMILES for 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is CC/C=C(N)/N=C\C=C(/C)c1cnc(NCc2cccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c2)c2c1OCC2.

What is the InChIKey of 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?

The InChIKey is WXEGXRDNPLLBIA-GMWGGCIBSA-N. The full InChI is InChI=1S/C34H42N8O2/c1-4-6-30(35)36-13-11-24(2)29-22-39-33(28-12-18-44-32(28)29)38-20-25-7-5-8-27(19-25)34(43)40-31-10-9-26(21-37-31)23-42-16-14-41(3)15-17-42/h5-11,13,19,21-22H,4,12,14-18,20,23,35H2,1-3H3,(H,38,39)(H,37,40,43)/b24-11+,30-6+,36-13-.

What are the key properties of 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?

3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide has a molecular weight of 594.76 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[7-[(E,4Z)-4-[(E)-1-aminobut-1-enyl]iminobut-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 164526058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).