N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide

C51H60F3N8O7P — CID 15450754

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

N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 15450754) has the molecular formula C51H60F3N8O7P and a molecular weight of 985.06 g/mol. Its IUPAC name is N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide
• PubChem CID: 15450754
• Molecular Formula: C51H60F3N8O7P
• Molecular Weight: 985.06 g/mol
• Exact Mass: 984.43
• IUPAC Name: N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCCCNC(=O)C(F)(F)F)c4c(/N=C/N(C)C)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H60F3N8O7P/c1-35(2)62(36(3)4)70(67-29-15-27-55)69-43-30-45(61-31-37(16-11-10-14-28-56-49(63)51(52,53)54)46-47(59-34-60(5)6)57-33-58-48(46)61)68-44(43)32-66-50(38-17-12-9-13-18-38,39-19-23-41(64-7)24-20-39)40-21-25-42(65-8)26-22-40/h9,12-13,17-26,31,33-36,43-45H,10,14-15,28-30,32H2,1-8H3,(H,56,63)/b59-34+/t43-,44+,45+,70?/m0/s1
• InChIKey: JWUTVWJXUOSXIQ-PPWUKGGHSA-N
• XLogP: 9.44
• TPSA: 157.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.06
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide (CID 15450754) is N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCCCNC(=O)C(F)(F)F)c4c(/N=C/N(C)C)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is JWUTVWJXUOSXIQ-PPWUKGGHSA-N. The full InChI is InChI=1S/C51H60F3N8O7P/c1-35(2)62(36(3)4)70(67-29-15-27-55)69-43-30-45(61-31-37(16-11-10-14-28-56-49(63)51(52,53)54)46-47(59-34-60(5)6)57-33-58-48(46)61)68-44(43)32-66-50(38-17-12-9-13-18-38,39-19-23-41(64-7)24-20-39)40-21-25-42(65-8)26-22-40/h9,12-13,17-26,31,33-36,43-45H,10,14-15,28-30,32H2,1-8H3,(H,56,63)/b59-34+/t43-,44+,45+,70?/m0/s1.

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

N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 985.06 g/mol, XLogP of 9.44, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 15450754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).