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

C39H58N10O10S — CID 158910057

IUPAC3-[4-amino-1-[8-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCn1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21
InChIInChI=1S/C39H58N10O10S/c40-36-34-35(31-5-4-6-32(29-31)38(51)46-39-42-10-28-60-39)47-49(37(34)44-30-43-36)11-3-1-2-7-33(50)8-12-52-14-16-54-18-20-56-22-24-58-26-27-59-25-23-57-21-19-55-17-15-53-13-9-45-48-41/h4-6,29-30H,1-3,7-28H2,(H2,40,43,44)(H,42,46,51)
InChIKeyJGNMGGANXOIKCB-UHFFFAOYSA-N
MW859.02 g/mol
LogP3.87
Rot. Bonds35

About 3-[4-amino-1-[8-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[2-(2-azidoethoxy)ethoxy]ethoxy]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 158910057) has the molecular formula C39H58N10O10S and a molecular weight of 859.02 g/mol. Its IUPAC name is 3-[4-amino-1-[8-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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 Name3-[4-amino-1-[8-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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 CID158910057
Molecular FormulaC39H58N10O10S
Molecular Weight859.02 g/mol
Exact Mass858.41
IUPAC Name3-[4-amino-1-[8-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCn1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21
InChIInChI=1S/C39H58N10O10S/c40-36-34-35(31-5-4-6-32(29-31)38(51)46-39-42-10-28-60-39)47-49(37(34)44-30-43-36)11-3-1-2-7-33(50)8-12-52-14-16-54-18-20-56-22-24-58-26-27-59-25-23-57-21-19-55-17-15-53-13-9-45-48-41/h4-6,29-30H,1-3,7-28H2,(H2,40,43,44)(H,42,46,51)
InChIKeyJGNMGGANXOIKCB-UHFFFAOYSA-N
XLogP3.87
TPSA250.75 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.02
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

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Related Compounds

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
1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
CID 158101029
3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide
CID 58269141
1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
CID 160890789
3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid
CID 175668630
N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide
CID 142467584
8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one
CID 159724308
N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 158588530
N-[3-[1-[2-(1-acetylpiperidin-4-yl)ethyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
CID 177375651
7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide
CID 164614749
3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175361011
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(tetrazol-1-yl)benzamide
CID 862161

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[8-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[2-(2-azidoethoxy)ethoxy]ethoxy]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 158910057) is 3-[4-amino-1-[8-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[2-(2-azidoethoxy)ethoxy]ethoxy]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+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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-[2-(2-azidoethoxy)ethoxy]ethoxy]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 JGNMGGANXOIKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N10O10S/c40-36-34-35(31-5-4-6-32(29-31)38(51)46-39-42-10-28-60-39)47-49(37(34)44-30-43-36)11-3-1-2-7-33(50)8-12-52-14-16-54-18-20-56-22-24-58-26-27-59-25-23-57-21-19-55-17-15-53-13-9-45-48-41/h4-6,29-30H,1-3,7-28H2,(H2,40,43,44)(H,42,46,51).
What are the key properties of 3-[4-amino-1-[8-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[2-(2-azidoethoxy)ethoxy]ethoxy]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 859.02 g/mol, XLogP of 3.87, 35 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[8-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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 158910057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).