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

C23H24N6OS — CID 135437044

IUPACN-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(CC)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C23H24N6OS/c1-4-16-7-9-17(10-8-16)25-19(30)13-31-23-26-22-20(15(3)27-28-22)21(24)29(23)18-11-5-14(2)6-12-18/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+
InChIKeyQXLXJUCQWUKNEC-DARPEHSRSA-N
MW432.55 g/mol
LogP4.14
Rot. Bonds6

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

N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135437044) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135437044
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC NameN-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(CC)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C23H24N6OS/c1-4-16-7-9-17(10-8-16)25-19(30)13-31-23-26-22-20(15(3)27-28-22)21(24)29(23)18-11-5-14(2)6-12-18/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+
InChIKeyQXLXJUCQWUKNEC-DARPEHSRSA-N
XLogP4.14
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-Methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea
CID 137660511
5-(4-Ethylphenyl)-6-{[(2-fluorophenyl)methyl]sulfanyl}-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3530664
5-(4-Ethylphenyl)-6-((2-methylbenzyl)thio)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3542365
2-[(4-oxo-5-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3550308
2-{[5-(2-Chlorophenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide
CID 135407487
N-Butyl-2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135413022
N-(Butan-2-YL)-2-{[5-(4-ethylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135437040
N,N-Diethyl-2-{[5-(4-ethylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}butanamide
CID 135437042
N-butyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135437049
N-butyl-N-ethyl-2-{[4-imino-3-methyl-5-(3-methylphenyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135437050
2-{[4-Imino-3-methyl-5-(3-methylphenyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide
CID 135437052
N-Butyl-2-{[5-(3-chlorophenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}-N-ethylacetamide
CID 135437053

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135437044) is N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(CC)cc2)n1-c1ccc(C)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is QXLXJUCQWUKNEC-DARPEHSRSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-4-16-7-9-17(10-8-16)25-19(30)13-31-23-26-22-20(15(3)27-28-22)21(24)29(23)18-11-5-14(2)6-12-18/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+.
What are the key properties of N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135437044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).