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

C21H27N7O3S — CID 16903232

IUPAC2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N7O3S/c1-3-9-23-19-17-14-24-27(20(17)26-21(25-19)32-12-4-2)11-10-22-18(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)
InChIKeyDBEGSYKEYDOAJH-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.42
Rot. Bonds12

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

2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16903232) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16903232
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Name2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N7O3S/c1-3-9-23-19-17-14-24-27(20(17)26-21(25-19)32-12-4-2)11-10-22-18(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)
InChIKeyDBEGSYKEYDOAJH-UHFFFAOYSA-N
XLogP3.42
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 16902641
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 16903495
2-cyclopentyl-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903138
2-methoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903591
2-(4-fluorophenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903224
N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
CID 16903680
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylpropanamide
CID 16901941
3-bromo-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903179
3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903183
2-(4-propan-2-ylphenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903222
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 16902007

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16903232) is 2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is DBEGSYKEYDOAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-3-9-23-19-17-14-24-27(20(17)26-21(25-19)32-12-4-2)11-10-22-18(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 2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16903232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).