N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide

C38H35N9O4S — CID 123467644

About N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide

N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide (PubChem CID 123467644) has the molecular formula C38H35N9O4S and a molecular weight of 713.82 g/mol. Its IUPAC name is N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
• PubChem CID: 123467644
• Molecular Formula: C38H35N9O4S
• Molecular Weight: 713.82 g/mol
• Exact Mass: 713.25
• IUPAC Name: N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-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)ncnc54)ccc3c2)CC1
• InChI: InChI=1S/C38H35N9O4S/c1-45-11-13-46(14-12-45)28-8-7-25-16-24(5-6-26(25)18-28)17-27(21-39)37(48)41-9-3-10-47-36-34(35(40)42-22-43-36)44-38(47)52-33-20-32-31(50-23-51-32)19-29(33)30-4-2-15-49-30/h2,4-8,15-20,22H,3,9-14,23H2,1H3,(H,41,48)(H2,40,42,43)
• InChIKey: BUAOWZJYWAMPBH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 160.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

The IUPAC name of N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide (CID 123467644) is N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

The canonical SMILES for N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-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)ncnc54)ccc3c2)CC1.

What is the InChIKey of N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

The InChIKey is BUAOWZJYWAMPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N9O4S/c1-45-11-13-46(14-12-45)28-8-7-25-16-24(5-6-26(25)18-28)17-27(21-39)37(48)41-9-3-10-47-36-34(35(40)42-22-43-36)44-38(47)52-33-20-32-31(50-23-51-32)19-29(33)30-4-2-15-49-30/h2,4-8,15-20,22H,3,9-14,23H2,1H3,(H,41,48)(H2,40,42,43).

What are the key properties of N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide has a molecular weight of 713.82 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 123467644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).