N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide

C21H27N7O4S — CID 16902641

IUPACN-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
SMILESCCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N7O4S/c1-3-32-12-10-23-19-17-14-24-27(20(17)26-21(25-19)33-4-2)11-9-22-18(29)13-15-5-7-16(8-6-15)28(30)31/h5-8,14H,3-4,9-13H2,1-2H3,(H,22,29)(H,23,25,26)
InChIKeyWPQLSNWTQZJINX-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.65
Rot. Bonds13

About N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide

N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide (PubChem CID 16902641) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
PubChem CID16902641
Molecular FormulaC21H27N7O4S
Molecular Weight473.56 g/mol
Exact Mass473.18
IUPAC NameN-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
SMILESCCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N7O4S/c1-3-32-12-10-23-19-17-14-24-27(20(17)26-21(25-19)33-4-2)11-9-22-18(29)13-15-5-7-16(8-6-15)28(30)31/h5-8,14H,3-4,9-13H2,1-2H3,(H,22,29)(H,23,25,26)
InChIKeyWPQLSNWTQZJINX-UHFFFAOYSA-N
XLogP2.65
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903232
N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
CID 16904955
5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide
CID 16902654
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16902538
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-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide
CID 16902564
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-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide
CID 16902655
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-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16904954
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
CID 16902156
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901374

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide (CID 16902641) is N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide is CCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is WPQLSNWTQZJINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4S/c1-3-32-12-10-23-19-17-14-24-27(20(17)26-21(25-19)33-4-2)11-9-22-18(29)13-15-5-7-16(8-6-15)28(30)31/h5-8,14H,3-4,9-13H2,1-2H3,(H,22,29)(H,23,25,26).
What are the key properties of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 473.56 g/mol, XLogP of 2.65, 13 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-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 16902641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).