N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

C14H20N6O2S — CID 53190934

IUPACN-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCOCCNC(=O)c1nc(N2CCSCC2)c2cn(C)nc2n1
InChIInChI=1S/C14H20N6O2S/c1-19-9-10-11(18-19)16-12(14(21)15-3-6-22-2)17-13(10)20-4-7-23-8-5-20/h9H,3-8H2,1-2H3,(H,15,21)
InChIKeyDNPVSKGFOLAADR-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.29
Rot. Bonds5

About N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53190934) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID53190934
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC NameN-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCOCCNC(=O)c1nc(N2CCSCC2)c2cn(C)nc2n1
InChIInChI=1S/C14H20N6O2S/c1-19-9-10-11(18-19)16-12(14(21)15-3-6-22-2)17-13(10)20-4-7-23-8-5-20/h9H,3-8H2,1-2H3,(H,15,21)
InChIKeyDNPVSKGFOLAADR-UHFFFAOYSA-N
XLogP0.29
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 53190934) is N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is COCCNC(=O)c1nc(N2CCSCC2)c2cn(C)nc2n1.
What is the InChIKey of N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is DNPVSKGFOLAADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-19-9-10-11(18-19)16-12(14(21)15-3-6-22-2)17-13(10)20-4-7-23-8-5-20/h9H,3-8H2,1-2H3,(H,15,21).
What are the key properties of N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53190934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).