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

C22H30N6O2S — CID 16902564

IUPACN-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide
SMILESCCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C22H30N6O2S/c1-5-30-10-8-23-19-18-14-25-28(20(18)27-22(26-19)31-6-2)9-7-24-21(29)17-12-15(3)11-16(4)13-17/h11-14H,5-10H2,1-4H3,(H,24,29)(H,23,26,27)
InChIKeyGOVIEEBXIUCLFP-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.43
Rot. Bonds11

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

N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide (PubChem CID 16902564) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide
PubChem CID16902564
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC NameN-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide
SMILESCCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C22H30N6O2S/c1-5-30-10-8-23-19-18-14-25-28(20(18)27-22(26-19)31-6-2)9-7-24-21(29)17-12-15(3)11-16(4)13-17/h11-14H,5-10H2,1-4H3,(H,24,29)(H,23,26,27)
InChIKeyGOVIEEBXIUCLFP-UHFFFAOYSA-N
XLogP3.43
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16903747
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16902538
5-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide
CID 16902654
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
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-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16903600
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902626
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-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 16903791
4-ethoxy-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901976

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide (CID 16902564) is N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide is CCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide?
The InChIKey is GOVIEEBXIUCLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-5-30-10-8-23-19-18-14-25-28(20(18)27-22(26-19)31-6-2)9-7-24-21(29)17-12-15(3)11-16(4)13-17/h11-14H,5-10H2,1-4H3,(H,24,29)(H,23,26,27).
What are the key properties of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide?
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide has a molecular weight of 442.59 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,5-dimethylbenzamide is sourced from PubChem (CID 16902564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).