N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide

C45H50N7O6P — CID 150460859

About N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide

N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide (PubChem CID 150460859) has the molecular formula C45H50N7O6P and a molecular weight of 815.91 g/mol. Its IUPAC name is N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide
• PubChem CID: 150460859
• Molecular Formula: C45H50N7O6P
• Molecular Weight: 815.91 g/mol
• Exact Mass: 815.36
• IUPAC Name: N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OCc2nc3c(NC(=O)c4ccccc4)ncnc3n2CCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H50N7O6P/c1-32(2)52(33(3)4)59(57-28-13-26-46)58-29-27-51-40(49-41-42(47-31-48-43(41)51)50-44(53)34-14-9-7-10-15-34)30-56-45(35-16-11-8-12-17-35,36-18-22-38(54-5)23-19-36)37-20-24-39(55-6)25-21-37/h7-12,14-25,31-33H,13,27-30H2,1-6H3,(H,47,48,50,53)
• InChIKey: HPTDWECLCAJUHR-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 145.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.91
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide?

The IUPAC name of N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide (CID 150460859) is N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide.

What is the SMILES notation for N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide?

The canonical SMILES for N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide is COc1ccc(C(OCc2nc3c(NC(=O)c4ccccc4)ncnc3n2CCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide?

The InChIKey is HPTDWECLCAJUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N7O6P/c1-32(2)52(33(3)4)59(57-28-13-26-46)58-29-27-51-40(49-41-42(47-31-48-43(41)51)50-44(53)34-14-9-7-10-15-34)30-56-45(35-16-11-8-12-17-35,36-18-22-38(54-5)23-19-36)37-20-24-39(55-6)25-21-37/h7-12,14-25,31-33H,13,27-30H2,1-6H3,(H,47,48,50,53).

What are the key properties of N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide?

N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide has a molecular weight of 815.91 g/mol, XLogP of 8.90, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]purin-6-yl]benzamide is sourced from PubChem (CID 150460859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).