N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide

C20H25FN6O3S — CID 16902484

IUPACN-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
SMILESCCSc1nc(NCCOC)c2cnn(CCNC(=O)COc3ccc(F)cc3)c2n1
InChIInChI=1S/C20H25FN6O3S/c1-3-31-20-25-18(23-9-11-29-2)16-12-24-27(19(16)26-20)10-8-22-17(28)13-30-15-6-4-14(21)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,28)(H,23,25,26)
InChIKeyNWDMTLIHDMKKRR-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.33
Rot. Bonds12

About N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide

N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide (PubChem CID 16902484) has the molecular formula C20H25FN6O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
PubChem CID16902484
Molecular FormulaC20H25FN6O3S
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC NameN-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
SMILESCCSc1nc(NCCOC)c2cnn(CCNC(=O)COc3ccc(F)cc3)c2n1
InChIInChI=1S/C20H25FN6O3S/c1-3-31-20-25-18(23-9-11-29-2)16-12-24-27(19(16)26-20)10-8-22-17(28)13-30-15-6-4-14(21)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,28)(H,23,25,26)
InChIKeyNWDMTLIHDMKKRR-UHFFFAOYSA-N
XLogP2.33
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide (CID 16902484) is N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide is CCSc1nc(NCCOC)c2cnn(CCNC(=O)COc3ccc(F)cc3)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide?
The InChIKey is NWDMTLIHDMKKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3S/c1-3-31-20-25-18(23-9-11-29-2)16-12-24-27(19(16)26-20)10-8-22-17(28)13-30-15-6-4-14(21)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,28)(H,23,25,26).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide?
N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 448.52 g/mol, XLogP of 2.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 16902484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).