N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide

C48H56N7O8P — CID 72548766

About N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide

N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide (PubChem CID 72548766) has the molecular formula C48H56N7O8P and a molecular weight of 889.99 g/mol. Its IUPAC name is N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide
• PubChem CID: 72548766
• Molecular Formula: C48H56N7O8P
• Molecular Weight: 889.99 g/mol
• Exact Mass: 889.39
• IUPAC Name: N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide
• SMILES: CC/C=N/OP(OC1C(c2cnn3c(NC(=O)c4ccccc4)ncnc23)OC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1OC)N(C(C)C)C(C)C
• InChI: InChI=1S/C48H56N7O8P/c1-9-28-52-63-64(55(32(2)3)33(4)5)62-44-42(40-29-51-54-45(40)49-31-50-47(54)53-46(56)34-16-12-10-13-17-34)61-41(43(44)59-8)30-60-48(35-18-14-11-15-19-35,36-20-24-38(57-6)25-21-36)37-22-26-39(58-7)27-23-37/h10-29,31-33,41-44H,9,30H2,1-8H3,(H,49,50,53,56)/b52-28+
• InChIKey: OAVQPBXUVLIVBC-FCNORJBASA-N
• XLogP: 9.00
• TPSA: 152.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.99
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide?

The IUPAC name of N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide (CID 72548766) is N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide.

What is the SMILES notation for N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide?

The canonical SMILES for N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide is CC/C=N/OP(OC1C(c2cnn3c(NC(=O)c4ccccc4)ncnc23)OC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1OC)N(C(C)C)C(C)C.

What is the InChIKey of N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide?

The InChIKey is OAVQPBXUVLIVBC-FCNORJBASA-N. The full InChI is InChI=1S/C48H56N7O8P/c1-9-28-52-63-64(55(32(2)3)33(4)5)62-44-42(40-29-51-54-45(40)49-31-50-47(54)53-46(56)34-16-12-10-13-17-34)61-41(43(44)59-8)30-60-48(35-18-14-11-15-19-35,36-20-24-38(57-6)25-21-36)37-22-26-39(58-7)27-23-37/h10-29,31-33,41-44H,9,30H2,1-8H3,(H,49,50,53,56)/b52-28+.

What are the key properties of N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide?

N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide has a molecular weight of 889.99 g/mol, XLogP of 9.00, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-[(E)-propylideneamino]oxyphosphanyl]oxy-4-methoxyoxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide is sourced from PubChem (CID 72548766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).