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

C23H24N6O2S — CID 135498228

IUPACN-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccccc2CC)n1-c1ccc(OC)cc1
InChIInChI=1S/C23H24N6O2S/c1-4-15-7-5-6-8-18(15)25-19(30)13-32-23-26-22-20(14(2)27-28-22)21(24)29(23)16-9-11-17(31-3)12-10-16/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+
InChIKeySNKHESOGBMINDV-DARPEHSRSA-N
MW448.55 g/mol
LogP3.84
Rot. Bonds7

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

N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135498228) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135498228
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccccc2CC)n1-c1ccc(OC)cc1
InChIInChI=1S/C23H24N6O2S/c1-4-15-7-5-6-8-18(15)25-19(30)13-32-23-26-22-20(14(2)27-28-22)21(24)29(23)16-9-11-17(31-3)12-10-16/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+
InChIKeySNKHESOGBMINDV-DARPEHSRSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[4-imino-5-(3-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-(3-methoxyphenyl)acetamide
CID 135542624
N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135437038
N-Benzyl-2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135437043
2-{[5-(4-Chloro-3-methylphenyl)-4-imino-3-methyl-2H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}-N-(3,4-dimethoxyphenyl)acetamide
CID 135468422
2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-(4-ethylphenyl)acetamide
CID 135471686
N-(4-Ethylphenyl)-2-{[4-imino-5-(3-methoxyphenyl)-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135476863
2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N,N-dipropylacetamide
CID 135485422
N-cyclohexyl-2-{[4-imino-5-(3-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135498979
N-(sec-butyl)-2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135516269
N-(sec-butyl)-2-{[4-imino-5-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135530984
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135405880
2-{[5-(2-Chlorophenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 135407486

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135498228) is N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccccc2CC)n1-c1ccc(OC)cc1.
What is the InChIKey of N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is SNKHESOGBMINDV-DARPEHSRSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-4-15-7-5-6-8-18(15)25-19(30)13-32-23-26-22-20(14(2)27-28-22)21(24)29(23)16-9-11-17(31-3)12-10-16/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+.
What are the key properties of N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135498228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).