methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate

C21H26N6O4S — CID 16902532

IUPACmethyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate
SMILESCCSc1nc(NCCOC)c2cnn(CCNC(=O)c3ccccc3C(=O)OC)c2n1
InChIInChI=1S/C21H26N6O4S/c1-4-32-21-25-17(22-10-12-30-2)16-13-24-27(18(16)26-21)11-9-23-19(28)14-7-5-6-8-15(14)20(29)31-3/h5-8,13H,4,9-12H2,1-3H3,(H,23,28)(H,22,25,26)
InChIKeyJFYAYAKCLLNLKN-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.21
Rot. Bonds11

About methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate

methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate (PubChem CID 16902532) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate
PubChem CID16902532
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Namemethyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate
SMILESCCSc1nc(NCCOC)c2cnn(CCNC(=O)c3ccccc3C(=O)OC)c2n1
InChIInChI=1S/C21H26N6O4S/c1-4-32-21-25-17(22-10-12-30-2)16-13-24-27(18(16)26-21)11-9-23-19(28)14-7-5-6-8-15(14)20(29)31-3/h5-8,13H,4,9-12H2,1-3H3,(H,23,28)(H,22,25,26)
InChIKeyJFYAYAKCLLNLKN-UHFFFAOYSA-N
XLogP2.21
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902524
N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 16902452
2-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902588
2,4-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903632
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 16902373
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide
CID 16904770
2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16902470
N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 16902484
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 16902007
4-fluoro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903622
2-methoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903591
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide
CID 16902655

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate?
The IUPAC name of methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate (CID 16902532) is methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate is CCSc1nc(NCCOC)c2cnn(CCNC(=O)c3ccccc3C(=O)OC)c2n1.
What is the InChIKey of methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate?
The InChIKey is JFYAYAKCLLNLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-4-32-21-25-17(22-10-12-30-2)16-13-24-27(18(16)26-21)11-9-23-19(28)14-7-5-6-8-15(14)20(29)31-3/h5-8,13H,4,9-12H2,1-3H3,(H,23,28)(H,22,25,26).
What are the key properties of methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate?
methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate has a molecular weight of 458.54 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate is sourced from PubChem (CID 16902532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).