(2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one

C22H28N6O2S — CID 136754572

IUPAC(2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(S[C@@H](CC)C(=O)N2CCOCC2)n1-c1ccccc1CC
InChIInChI=1S/C22H28N6O2S/c1-4-15-8-6-7-9-16(15)28-19(23)18-14(3)25-26-20(18)24-22(28)31-17(5-2)21(29)27-10-12-30-13-11-27/h6-9,17,23H,4-5,10-13H2,1-3H3,(H,25,26)/b23-19+/t17-/m0/s1
InChIKeyMGSWZLPSEARMEL-BUVGWWEQSA-N
MW440.57 g/mol
LogP2.83
Rot. Bonds6

About (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one

(2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one (PubChem CID 136754572) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
PubChem CID136754572
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name(2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(S[C@@H](CC)C(=O)N2CCOCC2)n1-c1ccccc1CC
InChIInChI=1S/C22H28N6O2S/c1-4-15-8-6-7-9-16(15)28-19(23)18-14(3)25-26-20(18)24-22(28)31-17(5-2)21(29)27-10-12-30-13-11-27/h6-9,17,23H,4-5,10-13H2,1-3H3,(H,25,26)/b23-19+/t17-/m0/s1
InChIKeyMGSWZLPSEARMEL-BUVGWWEQSA-N
XLogP2.83
TPSA99.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 135497551
(2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 136754548
N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135475108
2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
CID 135838280
N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135437062
methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 25340867
6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 92907226
6-ethyl-3-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyrimidin-4-one
CID 42739135
N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide
CID 135437053
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 135498226
(2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate
CID 15995957
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135468419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one (CID 136754572) is (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one is [H]/N=c1\c2c(C)[nH]nc2nc(S[C@@H](CC)C(=O)N2CCOCC2)n1-c1ccccc1CC.
What is the InChIKey of (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is MGSWZLPSEARMEL-BUVGWWEQSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-4-15-8-6-7-9-16(15)28-19(23)18-14(3)25-26-20(18)24-22(28)31-17(5-2)21(29)27-10-12-30-13-11-27/h6-9,17,23H,4-5,10-13H2,1-3H3,(H,25,26)/b23-19+/t17-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
(2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 440.57 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 136754572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).