tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate

C33H34IN6O2P — CID 130277067

About tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 130277067) has the molecular formula C33H34IN6O2P and a molecular weight of 704.55 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 130277067
• Molecular Formula: C33H34IN6O2P
• Molecular Weight: 704.55 g/mol
• Exact Mass: 704.15
• IUPAC Name: tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](n2nc(I)c3c(N=P(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H34IN6O2P/c1-23-20-24(21-39(23)32(41)42-33(2,3)4)40-31-28(29(34)37-40)30(35-22-36-31)38-43(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,22-24H,20-21H2,1-4H3/t23-,24+/m0/s1
• InChIKey: XICKLCJKWBPALZ-BJKOFHAPSA-N
• XLogP: 6.81
• TPSA: 85.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.55
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate (CID 130277067) is tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@@H](n2nc(I)c3c(N=P(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate?

The InChIKey is XICKLCJKWBPALZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C33H34IN6O2P/c1-23-20-24(21-39(23)32(41)42-33(2,3)4)40-31-28(29(34)37-40)30(35-22-36-31)38-43(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,22-24H,20-21H2,1-4H3/t23-,24+/m0/s1.

What are the key properties of tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 704.55 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 130277067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).