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

C57H64N9O6P — CID 177426016

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

N'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 177426016) has the molecular formula C57H64N9O6P and a molecular weight of 1002.17 g/mol. Its IUPAC name is N'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 177426016
• Molecular Formula: C57H64N9O6P
• Molecular Weight: 1002.17 g/mol
• Exact Mass: 1001.47
• IUPAC Name: N'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ncc4c(/N=C/N(C)C)nc(C#Cc5ccc6cc(N(C)C)ccc6c5)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C57H64N9O6P/c1-39(2)66(40(3)4)73(70-32-14-31-58)72-51-35-54(71-52(51)37-69-57(44-15-12-11-13-16-44,45-21-26-48(67-9)27-22-45)46-23-28-49(68-10)29-24-46)65-56-50(36-60-65)55(59-38-63(5)6)61-53(62-56)30-18-41-17-19-43-34-47(64(7)8)25-20-42(43)33-41/h11-13,15-17,19-29,33-34,36,38-40,51-52,54H,14,32,35,37H2,1-10H3/b59-38+/t51-,52+,54+,73?/m0/s1
• InChIKey: VOCUQIXXUOJDGE-HBHVEZMFSA-N
• XLogP: 10.64
• TPSA: 144.85 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.17
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 177426016) is N'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

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

The canonical SMILES for N'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ncc4c(/N=C/N(C)C)nc(C#Cc5ccc6cc(N(C)C)ccc6c5)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'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The InChIKey is VOCUQIXXUOJDGE-HBHVEZMFSA-N. The full InChI is InChI=1S/C57H64N9O6P/c1-39(2)66(40(3)4)73(70-32-14-31-58)72-51-35-54(71-52(51)37-69-57(44-15-12-11-13-16-44,45-21-26-48(67-9)27-22-45)46-23-28-49(68-10)29-24-46)65-56-50(36-60-65)55(59-38-63(5)6)61-53(62-56)30-18-41-17-19-43-34-47(64(7)8)25-20-42(43)33-41/h11-13,15-17,19-29,33-34,36,38-40,51-52,54H,14,32,35,37H2,1-10H3/b59-38+/t51-,52+,54+,73?/m0/s1.

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

N'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 1002.17 g/mol, XLogP of 10.64, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-[2-[6-(dimethylamino)naphthalen-2-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 177426016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).