N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C23H24N6O2S — CID 135625644

IUPACN-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccccc2OCC)n1-c1cccc(C)c1
InChIInChI=1S/C23H24N6O2S/c1-4-31-18-11-6-5-10-17(18)25-19(30)13-32-23-26-22-20(15(3)27-28-22)21(24)29(23)16-9-7-8-14(2)12-16/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+
InChIKeyHYJTVQFQPJVRGS-DARPEHSRSA-N
MW448.55 g/mol
LogP3.97
Rot. Bonds7

About N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135625644) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135625644
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccccc2OCC)n1-c1cccc(C)c1
InChIInChI=1S/C23H24N6O2S/c1-4-31-18-11-6-5-10-17(18)25-19(30)13-32-23-26-22-20(15(3)27-28-22)21(24)29(23)16-9-7-8-14(2)12-16/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+
InChIKeyHYJTVQFQPJVRGS-DARPEHSRSA-N
XLogP3.97
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135454537
2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135498130
2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135427841
2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135468421
2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 135462678
N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide
CID 135437053
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
N-butyl-2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135524410
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-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 135516339
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-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967489

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135625644) is N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccccc2OCC)n1-c1cccc(C)c1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is HYJTVQFQPJVRGS-DARPEHSRSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-4-31-18-11-6-5-10-17(18)25-19(30)13-32-23-26-22-20(15(3)27-28-22)21(24)29(23)16-9-7-8-14(2)12-16/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+.
What are the key properties of N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135625644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).