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

C22H30N6O4S — CID 16902626

IUPACN-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
SMILESCCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)COc1ccc(OC)cc1
InChIInChI=1S/C22H30N6O4S/c1-4-31-13-11-24-20-18-14-25-28(21(18)27-22(26-20)33-5-2)12-10-23-19(29)15-32-17-8-6-16(30-3)7-9-17/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyCZCZIKQBVONRNU-UHFFFAOYSA-N
MW474.59 g/mol
LogP2.59
Rot. Bonds14

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

N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 16902626) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
PubChem CID16902626
Molecular FormulaC22H30N6O4S
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC NameN-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
SMILESCCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)COc1ccc(OC)cc1
InChIInChI=1S/C22H30N6O4S/c1-4-31-13-11-24-20-18-14-25-28(21(18)27-22(26-20)33-5-2)12-10-23-19(29)15-32-17-8-6-16(30-3)7-9-17/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyCZCZIKQBVONRNU-UHFFFAOYSA-N
XLogP2.59
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.59
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

N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902032
2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16902470
N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 16902484
N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
CID 16904984
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16902538
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901374
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(2-methylphenoxy)acetamide
CID 16903811
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 16902335
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902922
2-(4-fluorophenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903224
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 16902641
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904910

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-methoxyphenoxy)acetamide?
The IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide (CID 16902626) is N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide is CCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)COc1ccc(OC)cc1.
What is the InChIKey of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is CZCZIKQBVONRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-4-31-13-11-24-20-18-14-25-28(21(18)27-22(26-20)33-5-2)12-10-23-19(29)15-32-17-8-6-16(30-3)7-9-17/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,29)(H,24,26,27).
What are the key properties of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide?
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 474.59 g/mol, XLogP of 2.59, 14 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-methoxyphenoxy)acetamide is sourced from PubChem (CID 16902626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).