N-[3-[4-amino-2-[[6-(furan-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

C39H36N8O4S — CID 123830687

About N-[3-[4-amino-2-[[6-(furan-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-(furan-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 123830687) has the molecular formula C39H36N8O4S and a molecular weight of 712.84 g/mol. Its IUPAC name is N-[3-[4-amino-2-[[6-(furan-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-(furan-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: 123830687
• Molecular Formula: C39H36N8O4S
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.26
• IUPAC Name: N-[3-[4-amino-2-[[6-(furan-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: CN1CCN(c2ccc3cc(C=C(C#N)C(=O)NCCCn4c(Sc5cc6c(cc5-c5ccco5)OCO6)nc5c(N)nccc54)ccc3c2)CC1
• InChI: InChI=1S/C39H36N8O4S/c1-45-13-15-46(16-14-45)29-8-7-26-18-25(5-6-27(26)20-29)19-28(23-40)38(48)43-10-3-12-47-31-9-11-42-37(41)36(31)44-39(47)52-35-22-34-33(50-24-51-34)21-30(35)32-4-2-17-49-32/h2,4-9,11,17-22H,3,10,12-16,24H2,1H3,(H2,41,42)(H,43,48)
• InChIKey: DBCYVWJKKRECFK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 147.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	6.17
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-(furan-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-(furan-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 123830687) is N-[3-[4-amino-2-[[6-(furan-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-(furan-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-(furan-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 CN1CCN(c2ccc3cc(C=C(C#N)C(=O)NCCCn4c(Sc5cc6c(cc5-c5ccco5)OCO6)nc5c(N)nccc54)ccc3c2)CC1.

What is the InChIKey of N-[3-[4-amino-2-[[6-(furan-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 DBCYVWJKKRECFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N8O4S/c1-45-13-15-46(16-14-45)29-8-7-26-18-25(5-6-27(26)20-29)19-28(23-40)38(48)43-10-3-12-47-31-9-11-42-37(41)36(31)44-39(47)52-35-22-34-33(50-24-51-34)21-30(35)32-4-2-17-49-32/h2,4-9,11,17-22H,3,10,12-16,24H2,1H3,(H2,41,42)(H,43,48).

What are the key properties of N-[3-[4-amino-2-[[6-(furan-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-(furan-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 712.84 g/mol, XLogP of 6.17, 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-(furan-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 123830687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).