N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

C54H57N8O8P — CID 87194452

About N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (PubChem CID 87194452) has the molecular formula C54H57N8O8P and a molecular weight of 977.07 g/mol. Its IUPAC name is N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
• PubChem CID: 87194452
• Molecular Formula: C54H57N8O8P
• Molecular Weight: 977.07 g/mol
• Exact Mass: 976.40
• IUPAC Name: N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@H](n3nc(C(=O)c4ccccc4)c4c(NC(=O)c5ccccc5)nc(N)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C54H57N8O8P/c1-35(2)62(36(3)4)71(68-32-16-31-55)70-44-33-46(61-51-47(48(60-61)49(63)37-17-10-7-11-18-37)50(58-53(56)59-51)57-52(64)38-19-12-8-13-20-38)69-45(44)34-67-54(39-21-14-9-15-22-39,40-23-27-42(65-5)28-24-40)41-25-29-43(66-6)30-26-41/h7-15,17-30,35-36,44-46H,16,32-34H2,1-6H3,(H3,56,57,58,59,64)/t44-,45+,46-,71?/m0/s1
• InChIKey: WESKXYZCKRUVPK-FTDTXQIHSA-N
• XLogP: 9.87
• TPSA: 198.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.07
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (CID 87194452) is N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@H](n3nc(C(=O)c4ccccc4)c4c(NC(=O)c5ccccc5)nc(N)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

The InChIKey is WESKXYZCKRUVPK-FTDTXQIHSA-N. The full InChI is InChI=1S/C54H57N8O8P/c1-35(2)62(36(3)4)71(68-32-16-31-55)70-44-33-46(61-51-47(48(60-61)49(63)37-17-10-7-11-18-37)50(58-53(56)59-51)57-52(64)38-19-12-8-13-20-38)69-45(44)34-67-54(39-21-14-9-15-22-39,40-23-27-42(65-5)28-24-40)41-25-29-43(66-6)30-26-41/h7-15,17-30,35-36,44-46H,16,32-34H2,1-6H3,(H3,56,57,58,59,64)/t44-,45+,46-,71?/m0/s1.

What are the key properties of N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide has a molecular weight of 977.07 g/mol, XLogP of 9.87, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-3-benzoyl-1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 87194452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).