5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide

C18H23BrN6O3S — CID 16902654

IUPAC5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide
SMILESCCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1ccc(Br)o1
InChIInChI=1S/C18H23BrN6O3S/c1-3-27-10-8-20-15-12-11-22-25(16(12)24-18(23-15)29-4-2)9-7-21-17(26)13-5-6-14(19)28-13/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,26)(H,20,23,24)
InChIKeyIYAURPRAACOPDT-UHFFFAOYSA-N
MW483.39 g/mol
LogP3.17
Rot. Bonds11

About 5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide

5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide (PubChem CID 16902654) has the molecular formula C18H23BrN6O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide
PubChem CID16902654
Molecular FormulaC18H23BrN6O3S
Molecular Weight483.39 g/mol
Exact Mass482.07
IUPAC Name5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide
SMILESCCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1ccc(Br)o1
InChIInChI=1S/C18H23BrN6O3S/c1-3-27-10-8-20-15-12-11-22-25(16(12)24-18(23-15)29-4-2)9-7-21-17(26)13-5-6-14(19)28-13/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,26)(H,20,23,24)
InChIKeyIYAURPRAACOPDT-UHFFFAOYSA-N
XLogP3.17
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.17
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

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]-2,2-dimethylpropanamide
CID 16902538
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide
CID 16902564
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide
CID 16902655
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 16902641
N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide
CID 16901476
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902626
4-chloro-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901407
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
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 5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide (CID 16902654) is 5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide is CCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide?
The InChIKey is IYAURPRAACOPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6O3S/c1-3-27-10-8-20-15-12-11-22-25(16(12)24-18(23-15)29-4-2)9-7-21-17(26)13-5-6-14(19)28-13/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,26)(H,20,23,24).
What are the key properties of 5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide?
5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide has a molecular weight of 483.39 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 16902654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).