N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide

C40H38N8O4S — CID 123589406

About N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide

N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide (PubChem CID 123589406) has the molecular formula C40H38N8O4S and a molecular weight of 726.86 g/mol. Its IUPAC name is N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
• PubChem CID: 123589406
• Molecular Formula: C40H38N8O4S
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.27
• IUPAC Name: N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
• SMILES: Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)nccc4n2CCCNC(=O)C(C#N)=Cc2ccc4cc(N5CCN(C)CC5)ccc4c2)OCO3)o1
• InChI: InChI=1S/C40H38N8O4S/c1-25-4-9-33(52-25)31-21-34-35(51-24-50-34)22-36(31)53-40-45-37-32(10-12-43-38(37)42)48(40)13-3-11-44-39(49)29(23-41)19-26-5-6-28-20-30(8-7-27(28)18-26)47-16-14-46(2)15-17-47/h4-10,12,18-22H,3,11,13-17,24H2,1-2H3,(H2,42,43)(H,44,49)
• InChIKey: ZFHUAACIDXHTKS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 147.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

The IUPAC name of N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide (CID 123589406) is N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

The canonical SMILES for N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)nccc4n2CCCNC(=O)C(C#N)=Cc2ccc4cc(N5CCN(C)CC5)ccc4c2)OCO3)o1.

What is the InChIKey of N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

The InChIKey is ZFHUAACIDXHTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N8O4S/c1-25-4-9-33(52-25)31-21-34-35(51-24-50-34)22-36(31)53-40-45-37-32(10-12-43-38(37)42)48(40)13-3-11-44-39(49)29(23-41)19-26-5-6-28-20-30(8-7-27(28)18-26)47-16-14-46(2)15-17-47/h4-10,12,18-22H,3,11,13-17,24H2,1-2H3,(H2,42,43)(H,44,49).

What are the key properties of N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide has a molecular weight of 726.86 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 123589406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).