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

C21H18BrClN6OS — CID 135468428

IUPACN-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(Br)cc2)n1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C21H18BrClN6OS/c1-11-9-15(7-8-16(11)23)29-19(24)18-12(2)27-28-20(18)26-21(29)31-10-17(30)25-14-5-3-13(22)4-6-14/h3-9,24H,10H2,1-2H3,(H,25,30)(H,27,28)/b24-19+
InChIKeyAKYWAWLGZDAZSR-LYBHJNIJSA-N
MW517.84 g/mol
LogP4.99
Rot. Bonds5

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

N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135468428) has the molecular formula C21H18BrClN6OS and a molecular weight of 517.84 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135468428
Molecular FormulaC21H18BrClN6OS
Molecular Weight517.84 g/mol
Exact Mass516.01
IUPAC NameN-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(Br)cc2)n1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C21H18BrClN6OS/c1-11-9-15(7-8-16(11)23)29-19(24)18-12(2)27-28-20(18)26-21(29)31-10-17(30)25-14-5-3-13(22)4-6-14/h3-9,24H,10H2,1-2H3,(H,25,30)(H,27,28)/b24-19+
InChIKeyAKYWAWLGZDAZSR-LYBHJNIJSA-N
XLogP4.99
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.84
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135427841
2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135498130
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
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
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-(4-ethoxyphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide;N-(4-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide;2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide;2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 159961463
N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135475108
N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135454537
(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
2-[[5-(5-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 135454711

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135468428) is N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(Br)cc2)n1-c1ccc(Cl)c(C)c1.
What is the InChIKey of N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is AKYWAWLGZDAZSR-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H18BrClN6OS/c1-11-9-15(7-8-16(11)23)29-19(24)18-12(2)27-28-20(18)26-21(29)31-10-17(30)25-14-5-3-13(22)4-6-14/h3-9,24H,10H2,1-2H3,(H,25,30)(H,27,28)/b24-19+.
What are the key properties of N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 517.84 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135468428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).