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

C36H33N9O3S — CID 123516279

About N-[3-[6-amino-8-[(6-ethynyl-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-ethynyl-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 123516279) has the molecular formula C36H33N9O3S and a molecular weight of 671.79 g/mol. Its IUPAC name is N-[3-[6-amino-8-[(6-ethynyl-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-ethynyl-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: 123516279
• Molecular Formula: C36H33N9O3S
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.24
• IUPAC Name: N-[3-[6-amino-8-[(6-ethynyl-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: C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(=O)C(C#N)=Cc1ccc3cc(N4CCN(C)CC4)ccc3c1)OCO2
• InChI: InChI=1S/C36H33N9O3S/c1-3-24-18-29-30(48-22-47-29)19-31(24)49-36-42-32-33(38)40-21-41-34(32)45(36)10-4-9-39-35(46)27(20-37)16-23-5-6-26-17-28(8-7-25(26)15-23)44-13-11-43(2)12-14-44/h1,5-8,15-19,21H,4,9-14,22H2,2H3,(H,39,46)(H2,38,40,41)
• InChIKey: YRYXWTAWVSDNPP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 147.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	4.29
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-[(6-ethynyl-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-ethynyl-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 123516279) is N-[3-[6-amino-8-[(6-ethynyl-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-ethynyl-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-ethynyl-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 C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(=O)C(C#N)=Cc1ccc3cc(N4CCN(C)CC4)ccc3c1)OCO2.

What is the InChIKey of N-[3-[6-amino-8-[(6-ethynyl-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 YRYXWTAWVSDNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N9O3S/c1-3-24-18-29-30(48-22-47-29)19-31(24)49-36-42-32-33(38)40-21-41-34(32)45(36)10-4-9-39-35(46)27(20-37)16-23-5-6-26-17-28(8-7-25(26)15-23)44-13-11-43(2)12-14-44/h1,5-8,15-19,21H,4,9-14,22H2,2H3,(H,39,46)(H2,38,40,41).

What are the key properties of N-[3-[6-amino-8-[(6-ethynyl-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-ethynyl-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 671.79 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-8-[(6-ethynyl-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 123516279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).