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

C21H28N6O4S — CID 16901396

IUPACN-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide
SMILESCCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(OC)c1OC
InChIInChI=1S/C21H28N6O4S/c1-5-31-12-10-22-18-15-13-24-27(19(15)26-21(25-18)32-4)11-9-23-20(28)14-7-6-8-16(29-2)17(14)30-3/h6-8,13H,5,9-12H2,1-4H3,(H,23,28)(H,22,25,26)
InChIKeyDXINBLPRAQYXMY-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.44
Rot. Bonds12

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

N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide (PubChem CID 16901396) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide
PubChem CID16901396
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC NameN-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide
SMILESCCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(OC)c1OC
InChIInChI=1S/C21H28N6O4S/c1-5-31-12-10-22-18-15-13-24-27(19(15)26-21(25-18)32-4)11-9-23-20(28)14-7-6-8-16(29-2)17(14)30-3/h6-8,13H,5,9-12H2,1-4H3,(H,23,28)(H,22,25,26)
InChIKeyDXINBLPRAQYXMY-UHFFFAOYSA-N
XLogP2.44
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.44
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-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901390
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-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
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]-2-propylpentanamide
CID 16901362
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 16902666
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16903747
2-ethoxy-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16900949
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 N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide (CID 16901396) is N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide is CCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(OC)c1OC.
What is the InChIKey of N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide?
The InChIKey is DXINBLPRAQYXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-5-31-12-10-22-18-15-13-24-27(19(15)26-21(25-18)32-4)11-9-23-20(28)14-7-6-8-16(29-2)17(14)30-3/h6-8,13H,5,9-12H2,1-4H3,(H,23,28)(H,22,25,26).
What are the key properties of N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide?
N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide has a molecular weight of 460.56 g/mol, XLogP of 2.44, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 16901396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).