3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide

C35H50N10O8S — CID 160706274

About 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide

3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide (PubChem CID 160706274) has the molecular formula C35H50N10O8S and a molecular weight of 770.91 g/mol. Its IUPAC name is 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
• PubChem CID: 160706274
• Molecular Formula: C35H50N10O8S
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.35
• IUPAC Name: 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
• SMILES: [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCn1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21
• InChI: InChI=1S/C35H50N10O8S/c36-32-30-31(27-5-4-6-28(25-27)34(47)42-35-38-10-24-54-35)43-45(33(30)40-26-39-32)11-3-1-2-7-29(46)8-12-48-14-16-50-18-20-52-22-23-53-21-19-51-17-15-49-13-9-41-44-37/h4-6,25-26H,1-3,7-24H2,(H2,36,39,40)(H,38,42,47)
• InChIKey: RRGREOQBPCTKDO-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 232.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide (CID 160706274) is 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide is [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCn1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide?

The InChIKey is RRGREOQBPCTKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N10O8S/c36-32-30-31(27-5-4-6-28(25-27)34(47)42-35-38-10-24-54-35)43-45(33(30)40-26-39-32)11-3-1-2-7-29(46)8-12-48-14-16-50-18-20-52-22-23-53-21-19-51-17-15-49-13-9-41-44-37/h4-6,25-26H,1-3,7-24H2,(H2,36,39,40)(H,38,42,47).

What are the key properties of 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide?

3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide has a molecular weight of 770.91 g/mol, XLogP of 3.84, 29 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[8-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxooctyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 160706274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).