N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

C29H43N10O5P — CID 71080101

About N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 71080101) has the molecular formula C29H43N10O5P and a molecular weight of 642.70 g/mol. Its IUPAC name is N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 71080101
• Molecular Formula: C29H43N10O5P
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.32
• IUPAC Name: N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC1CC(n2nc(-c3ccco3)c3c(N=CN(C)C)nc(N=CN(C)C)nc32)OC1CO
• InChI: InChI=1S/C29H43N10O5P/c1-19(2)39(20(3)4)45(42-14-10-12-30)44-22-15-24(43-23(22)16-40)38-28-25(26(35-38)21-11-9-13-41-21)27(31-17-36(5)6)33-29(34-28)32-18-37(7)8/h9,11,13,17-20,22-24,40H,10,14-16H2,1-8H3
• InChIKey: IOMHOULVVBHRGP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 162.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	4.47
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'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (CID 71080101) is N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is CC(C)N(C(C)C)P(OCCC#N)OC1CC(n2nc(-c3ccco3)c3c(N=CN(C)C)nc(N=CN(C)C)nc32)OC1CO.

What is the InChIKey of N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

The InChIKey is IOMHOULVVBHRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N10O5P/c1-19(2)39(20(3)4)45(42-14-10-12-30)44-22-15-24(43-23(22)16-40)38-28-25(26(35-38)21-11-9-13-41-21)27(31-17-36(5)6)33-29(34-28)32-18-37(7)8/h9,11,13,17-20,22-24,40H,10,14-16H2,1-8H3.

What are the key properties of N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 642.70 g/mol, XLogP of 4.47, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 71080101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).