N-[3-[6-amino-8-[[6-(1,3-oxazol-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

C37H34N10O4S — CID 123289248

About N-[3-[6-amino-8-[[6-(1,3-oxazol-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-(1,3-oxazol-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 123289248) has the molecular formula C37H34N10O4S and a molecular weight of 714.81 g/mol. Its IUPAC name is N-[3-[6-amino-8-[[6-(1,3-oxazol-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-(1,3-oxazol-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: 123289248
• Molecular Formula: C37H34N10O4S
• Molecular Weight: 714.81 g/mol
• Exact Mass: 714.25
• IUPAC Name: N-[3-[6-amino-8-[[6-(1,3-oxazol-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-c5ncco5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1
• InChI: InChI=1S/C37H34N10O4S/c1-45-10-12-46(13-11-45)27-6-5-24-15-23(3-4-25(24)17-27)16-26(20-38)35(48)40-7-2-9-47-34-32(33(39)42-21-43-34)44-37(47)52-31-19-30-29(50-22-51-30)18-28(31)36-41-8-14-49-36/h3-6,8,14-19,21H,2,7,9-13,22H2,1H3,(H,40,48)(H2,39,42,43)
• InChIKey: NKXSCKAHJPTMDR-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 173.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.81
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-(1,3-oxazol-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-(1,3-oxazol-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 123289248) is N-[3-[6-amino-8-[[6-(1,3-oxazol-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-(1,3-oxazol-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-(1,3-oxazol-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-c5ncco5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.

What is the InChIKey of N-[3-[6-amino-8-[[6-(1,3-oxazol-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 NKXSCKAHJPTMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N10O4S/c1-45-10-12-46(13-11-45)27-6-5-24-15-23(3-4-25(24)17-27)16-26(20-38)35(48)40-7-2-9-47-34-32(33(39)42-21-43-34)44-37(47)52-31-19-30-29(50-22-51-30)18-28(31)36-41-8-14-49-36/h3-6,8,14-19,21H,2,7,9-13,22H2,1H3,(H,40,48)(H2,39,42,43).

What are the key properties of N-[3-[6-amino-8-[[6-(1,3-oxazol-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-(1,3-oxazol-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 714.81 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-8-[[6-(1,3-oxazol-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 123289248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).