N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide

C22H24N6O2S — CID 16901286

IUPACN-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
SMILESCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H24N6O2S/c1-30-12-10-23-19-18-14-25-28(20(18)27-22(26-19)31-2)11-9-24-21(29)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyZUDGZXMNMLBUIM-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.19
Rot. Bonds9

About N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide

N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide (PubChem CID 16901286) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
PubChem CID16901286
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC NameN-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
SMILESCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H24N6O2S/c1-30-12-10-23-19-18-14-25-28(20(18)27-22(26-19)31-2)11-9-24-21(29)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyZUDGZXMNMLBUIM-UHFFFAOYSA-N
XLogP3.19
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.19
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

4-[2-(cyclohexylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176121
N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624672
N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624674
6-(2,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134791979
[4-[1-[(4-Aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 68212436
4-[6-(4-Morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide
CID 142464343
N-[1-[4-[1-(oxetan-3-yl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 163458272
N-[1-[3-methyl-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 166981647
1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 166981687
N-(2-(6-(methylthio)-4-(propylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 16900840
N-(2-(6-(methylthio)-4-(propylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-3-(trifluoromethyl)benzamide
CID 16900841
N-(2-(4-(isopropylamino)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-3-(trifluoromethyl)benzamide
CID 16900987

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide (CID 16901286) is N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide is COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
The InChIKey is ZUDGZXMNMLBUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-30-12-10-23-19-18-14-25-28(20(18)27-22(26-19)31-2)11-9-24-21(29)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,29)(H,23,26,27).
What are the key properties of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide?
N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 16901286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).