2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C21H28N6O3S — CID 16901390

IUPAC2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccccc1OCC
InChIInChI=1S/C21H28N6O3S/c1-4-29-13-11-22-18-16-14-24-27(19(16)26-21(25-18)31-3)12-10-23-20(28)15-8-6-7-9-17(15)30-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,28)(H,22,25,26)
InChIKeyAAGOENFZTSYQFX-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.83
Rot. Bonds12

About 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16901390) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16901390
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccccc1OCC
InChIInChI=1S/C21H28N6O3S/c1-4-29-13-11-22-18-16-14-24-27(19(16)26-21(25-18)31-3)12-10-23-20(28)15-8-6-7-9-17(15)30-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,28)(H,22,25,26)
InChIKeyAAGOENFZTSYQFX-UHFFFAOYSA-N
XLogP2.83
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide
CID 16901396
2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16900949
2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904332
2-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902588
N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide
CID 16901476
4-chloro-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901407
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901374
N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 16901362
2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901458
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(2-methylphenoxy)acetamide
CID 16903811
methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate
CID 16902532
2-ethylsulfanyl-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902524

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16901390) is 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccccc1OCC.
What is the InChIKey of 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is AAGOENFZTSYQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-4-29-13-11-22-18-16-14-24-27(19(16)26-21(25-18)31-3)12-10-23-20(28)15-8-6-7-9-17(15)30-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,28)(H,22,25,26).
What are the key properties of 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 444.56 g/mol, XLogP of 2.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16901390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).