N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C48H53N6O7P — CID 162237791

About N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 162237791) has the molecular formula C48H53N6O7P and a molecular weight of 856.96 g/mol. Its IUPAC name is N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
• PubChem CID: 162237791
• Molecular Formula: C48H53N6O7P
• Molecular Weight: 856.96 g/mol
• Exact Mass: 856.37
• IUPAC Name: N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(NC(=O)c5ccccc5)ncnc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H53N6O7P/c1-33(2)54(34(3)4)62(59-29-13-27-49)61-42-30-44(53-28-26-41-45(50-32-51-46(41)53)52-47(55)35-14-9-7-10-15-35)60-43(42)31-58-48(36-16-11-8-12-17-36,37-18-22-39(56-5)23-19-37)38-20-24-40(57-6)25-21-38/h7-12,14-26,28,32-34,42-44H,13,29-31H2,1-6H3,(H,50,51,52,55)/t42?,43-,44-,62?/m1/s1
• InChIKey: ZWHIDIKTFLQSMA-DPPSWBJDSA-N
• XLogP: 9.66
• TPSA: 142.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.96
LogP ≤ 5	9.66
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-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 162237791) is N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(NC(=O)c5ccccc5)ncnc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The InChIKey is ZWHIDIKTFLQSMA-DPPSWBJDSA-N. The full InChI is InChI=1S/C48H53N6O7P/c1-33(2)54(34(3)4)62(59-29-13-27-49)61-42-30-44(53-28-26-41-45(50-32-51-46(41)53)52-47(55)35-14-9-7-10-15-35)60-43(42)31-58-48(36-16-11-8-12-17-36,37-18-22-39(56-5)23-19-37)38-20-24-40(57-6)25-21-38/h7-12,14-26,28,32-34,42-44H,13,29-31H2,1-6H3,(H,50,51,52,55)/t42?,43-,44-,62?/m1/s1.

What are the key properties of N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 856.96 g/mol, XLogP of 9.66, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 162237791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).